Jonas Ivan Nobre Oliveira

Scopus Publications

Computational identification of conserved dengue virus envelope protein epitopes for vaccine design and immunodiagnostic platform
Maria Karolaynne da Silva, Umberto Laino Fulco, Taha Alqahtani, Emad Rashad Sindi, Jonas Ivan Nobre Oliveira, Yayesew Amlaku Zerihun, Magdi E. A. Zaki, Shahina Akter
Scientific Reports, 2026
Dengue virus (DENV) remains a major global health challenge, with its incidence increasing sharply over the past two decades. More than 390 million infections occur annually, affecting nearly half of the world’s population. Despite progress in vaccine research, the coexistence of four antigenically distinct dengue virus serotypes (DENV1-4) complicates vaccine and diagnostic development, emphasizing the urgent need for improved preventive and diagnostic strategies. Immunoinformatics and computational vaccinology are powerful tools to elucidate host–pathogen interactions and accelerate vaccine and diagnostic discovery. As vaccination remains the most effective strategy to reduce the dengue burden and accurate diagnostics are essential for surveillance, this study identified conserved and serotype-specific dengue epitopes to support vaccine and diagnostic development. We conducted a comprehensive in silico analysis of the DENV envelope (E) protein across all four serotypes to identify conserved and serotype-specific T-cell and B-cell epitopes. Molecular docking was performed to evaluate HLA-binding affinity between predicted epitopes and their corresponding alleles, and intrinsically disordered regions of the dengue envelope protein were analyzed to identify flexible segments potentially involved in immune recognition. Finally, normal mode analysis was carried out to assess the structural flexibility and stability of the resulting epitope–HLA complexes. Our analysis revealed highly conserved CD8+ (CD4 +) epitopes, such as E57, E135, E175, E313 and E417 (E133, E134, and E234) that remain antigenic despite sequence variation, suggesting their potential use in a universal dengue vaccine. We also identified distinct serotype-specific epitopes, which could serve as molecular signatures for precise immunodiagnostic assays (DENV-2: E236, E267, and E424; DENV-3: E204, E229, E274, E350, and E410; and DENV-4: E402, E403, E65, and E446). Population coverage analysis predicted a global reach of 66.87%, with high representation in East Asia, Europe, and the Americas. Molecular docking and normal mode analyses confirmed stable peptide–HLA interactions with favorable binding energies, particularly for LTDYGALTL–HLA-A01:01 and DTAWDFGSI–HLA-A26:01 complexes. Collectively, this integrative in silico framework identifies epitope candidates that can inform next-generation multivalent dengue vaccines and enhance serotype-specific diagnostic platforms.
Comparative pharmacoinformatic and quantum descriptor insights from BFM/GBTLI guidelines to phase I/II compounds for acute lymphoblastic leukemia (ALL)
Ian A. F. Bahia, Maria K. da Silva, Emad Rashad Sindi, João F. Rodrigues-Neto, Edilson D. da Silva, Taha Alqahtani, Yewulsew Kebede Tiruneh, Magdi E. A. Zaki, Umberto L. Fulco, Jonas I. N. Oliveira
Scientific Reports, 2026
Acute lymphoblastic leukemia (ALL) remains the most common pediatric malignancy worldwide. Standard protocols such as BFM and GBTLI rely on long-established cytotoxic agents, yet novel targeted compounds have recently entered phase I/II trials. Despite these advances, no prior study has systematically compared the pharmacokinetic, ADMET, and quantum descriptor profiles of protocol-based drugs versus emerging clinical-phase agents. This study addresses that gap by integrating pharmacoinformatic and quantum-chemical approaches to highlight differences with potential clinical implications. We retrieved all small-molecule drugs from the BFM/GBTLI 2009 protocols and a representative set of phase I/II investigational compounds for pediatric ALL. In silico tools were used to assess physicochemical properties, ADMET (absorption, distribution, metabolism, excretion, and toxicity) profiles, and quantum chemical descriptors. We evaluated physicochemical and pharmacokinetic properties, including solubility, permeability, metabolic liabilities, and toxicity risks. Quantum chemical descriptors were calculated with density functional theory (DFT) to assess molecular reactivity (HOMO, LUMO, gap, dipole moment, electrophilicity). Multivariate analyses were applied to compare and cluster drug profiles. The comparative analysis revealed significant variability between guideline and clinical-phase compounds. Clinical-phase compounds generally exhibited higher molecular weight and lipophilicity, together with greater variability in permeability and solubility-related descriptors, indicating potential formulation and bioavailability challenges. Several investigational agents were identified as P-gp substrates and hERG inhibitors, suggesting increased risk of efflux-mediated resistance and cardiotoxicity. Quantum chemical analysis revealed that phase I/II compounds (e.g., Pelabresib, Molibresib) displayed smaller HOMO-LUMO gaps and higher electrophilicity, consistent with higher theoretical reactivity, whereas guideline drugs (e.g., Vincristine, Methotrexate) showed more stable electronic profiles. Cluster analysis confirmed distinct grouping between guideline and clinical-phase compounds. This in silico comparison integrates pharmacoinformatic and quantum descriptor analyses of established and emerging ALL therapeutics. By revealing key differences in drug-likeness, ADMET, and electronic reactivity, the study provides a comparative framework that may support the prioritization, optimization, and clinical translation of next-generation therapies for pediatric ALL.
Structure-based drug design of sanguinarine derivatives targeting Babesia microti lactate dehydrogenase through computational approaches
Md Ahad Ali, Taha Alqahtani, Emad Rashad Sindi, Imren Bayıl, Md Nurul Haque Mollah, Gabriela de Lima Menezes, Umberto Laino Fulco, Hanan M. Alharbi, Brototi Chakrabarty, Magdi E.A. Zaki, Jonas Ivan Nobre Oliveira
Journal of Molecular Graphics and Modelling, 2026
Immunoinformatics approach to engineer a multi-epitope vaccine against SdrG in skin commensal Staphylococcus epidermidis
Shahina Akter, Gabriel Vinícius Rolim Silva, Jonas Ivan Nobre Oliveira, Umberto Laino Fulco, Xianyang Xu, Yu Vincent Fu
Plos One, 2026
The human skin serves as a dynamic ecosystem for beneficial commensal bacteria such as Staphylococcus epidermidis , which play a crucial role in maintaining skin barrier integrity and modulating immune responses. Remarkably, recent research has demonstrated that the skin can function as a natural vaccination site, producing specific antibodies against commensal microbes without inducing inflammation. However, S. epidermidis can transition into an opportunistic pathogen in clinical settings, forming resilient biofilms on medical implants and exhibiting increasing resistance to antibiotics (MRSE), posing a significant healthcare challenge. To address this challenge, advanced immunoinformatics strategies were leveraged to design a novel multi-epitope vaccine targeting the SdrG protein, a key mediator of S. epidermidis biofilm formation. The vaccine’s binding dynamics with Toll-like receptor 4 (TLR4) were evaluated through computational analyses, including molecular docking and 500-nanosecond molecular dynamics (MD) simulations. Stability assessments via Root Mean Square Deviation (RMSD), Root Mean Square Fluctuation (RMSF), and Radius of Gyration (Rg) confirmed that the vaccine-TLR4 complex achieved structural equilibrium, with TLR4 maintaining rigidity while the vaccine exhibited adaptive flexibility for optimal binding. The Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) method revealed a strong binding affinity, with a peak free energy of −52.73 kcal/mol and an average of −24.72 ± 9.5989 kcal/mol over the last 50 ns, indicating a thermodynamically favorable interaction. Furthermore, in silico cloning validated the vaccine’s expressibility, with successful integration into the pET-Sangamo-His vector (8560 bp) for optimal E. coli production. These findings underscore the vaccine’s potential to elicit a robust immune response by stably engaging TLR4, a critical step in innate immune activation. By combining computational precision with immunological insights, this study lays a foundation for developing an effective prophylactic strategy against S. epidermidis biofilm-associated infections.
Quantum Biochemistry Insights into Ligand Recognition at the a1A-Adrenoceptor
Luana Talinne da Costa Gomes, Katyanna Sales Bezerra, Elaine Cristina Gavioli, Jonas Ivan Nobre Oliveira, Douglas Soares Galvão, Umberto Laino Fulco, Edilson Dantas da Silva Junior
ACS Omega, 2026
High Resolution Image Download MS PowerPoint Slide Understanding the molecular basis of ligand recognition at α 1A -adrenoceptor (α 1A -AR) is essential for developing highly selective therapeutic agents. In this study, we applied a quantum biochemistry approach combining density functional theory (DFT) with the molecular fractionation with conjugate caps (MFCC) method to perform a detailed energetic characterization of the interactions between α 1A -AR and three ligands with distinct pharmacological profiles: the endogenous nonselective agonist noradrenaline, the partial and selective α 1A -AR agonist oxymetazoline, and the selective α 1A -AR antagonist tamsulosin. Our calculations of total binding energy accurately reproduced the experimental relative affinity ranking (tamsulosin > oxymetazoline > noradrenaline), supporting the reliability of the MFCC-DFT protocol in modeling receptor–ligand interactions at quantum resolution. A total of 81, 88, and 93 amino acid residues of α 1A -AR interacted with noradrenaline, oxymetazoline, and tamsulosin, respectively. The most energetically relevant residues were located within 4 Å. A comprehensive residue-level analysis revealed that ASP106, VAL107, PHE288, and PHE312 are key contributors to the total binding energy of all ligands, corroborating evidence from structural and mutagenesis studies. Specifically for oxymetazoline, this ligand contains a tert -butyl group that establishes nonpolar interactions with residues such as VAL185 and ALA189, which are not observed in the noradrenaline-α 1A -AR complex. Additionally, unlike noradrenaline, oxymetazoline exhibits an attractive interaction with MET292 and does not engage in polar interactions with SER188. These differential interaction patterns may contribute to the distinct pharmacological profile of oxymetazoline relative to noradrenaline. Tamsulosin also exhibited a distinct interaction profile compared to agonists noradrenaline and oxymetazoline, interacting with residues located in the extracellular vestibule, including SER83, PHE86, GLU87, TRP102, CYS176, and LYS309. These additional interactions play a pivotal role in stabilizing tamsulosin within the binding pocket, contributing to its high selectivity and antagonistic behavior at the α 1A -AR. Altogether, these findings provide a robust theoretical framework for understanding the molecular determinants of functional selectivity and subtype specificity at α 1A -AR, offering valuable insights for the rational design of new ligands with improved selectivity, efficacy, and safety profiles.
Therapeutic Perspectives of SIRT6 Regulation: Computational Analysis of Activation and Inhibition by Bioactive Molecules
Érika Geicianny de Carvalho Matias, Katyanna Sales Bezerra, Washington Sales Clemente Junior, Jonas Ivan Nobre Oliveira, Douglas Soares Galvão, Umberto Laino Fulco
Journal of Molecular Recognition, 2026
Sirtuin 6 (SIRT6) is an enzyme belonging to the class of nicotinamide adenine dinucleotide (NAD+) dependent histone deacetylases. It has been of interest due to its multivariate biological role and association with aging‐related diseases and metabolic dysfunctions. SIRT6 activation protects against metabolic diseases and aging, and its inhibition is considered a therapy against cancer and inflammation. Here, we explore the modulation of SIRT6 by bioactive molecules, providing a detailed view of the molecular interactions that lead to the activation or inhibition of this protein. Therefore, we investigated the interactions between the ligands quercetin (QUE), isoquercetin (ISO), catechin gallate (CG), and trichostatin A (TSA) with SIRT6, using computational methods from the perspective of molecular modeling through the Molecular Fractionation with Caps Conjugates (MFCC) technique and according to the calculation parameters of Density Functional Theory (DFT). The results revealed the energetic values of each amino acid residue constituting the interaction pocket with the analyzed ligands within a radius of up to 10.0 Å. The analysis of the interaction energies showed an order of priority among the ligands, highlighting CG as the most promising. The observation of the interactions between amino acid residues and ligands identified significant contributions from residues VAL70, PHE64, PHE82, and PHE86. In addition, residues such as PRO62, MET136, MET157, and VAL115 stand out as key components of the protein active site. These findings offer strategic insights into the molecular mechanisms underlying the binding of the studied ligands to SIRT6, providing a deep understanding of their affinity and pharmacological potential.
Pharmacokinetics, quantum chemistry, and molecular modeling analysis of six potential drug candidates for Chagas disease: posaconazole, K777, phenarimol derivative, BZTS, isoxazole analog, and derivative of 4-arylaminonoline-3-carbonitrile
Gabriel Christian de Farias Morais, Marianna de Oliveira Corrêa, Daniel Melo de Oliveira Campos, Samira Sanami, Shahina Akter, Magdi E. A. Zaki, Umberto Laino Fulco, Jonas Ivan Nobre Oliveira
Future Microbiology, 2026
AIM: , lacks safe and effective therapies. This study aimed to prioritize antichagasic candidates by integrating in silico pharmacokinetics, ADMET (absorption, distribution, metabolism, excretion and toxicity) profile and molecular modeling, focusing on cruzain as a key target. MATERIALS AND METHODS: Six prototypes: posaconazole, vinyl sulfone peptide analog, phenarimol derivative, 4-nitrobenzaldehyde thiosemicarbazone (BZTS), an isoxazole analog and a 4-arylaminonoline-3-carbonitrile derivative; were profiled using multi-platform ADMET prediction, quantum calculations, molecular docking and QM/MM (Quantum Mechanics/Molecular Mechanics) refinement of cruzain complexes. RESULTS: BZTS showed high human intestinal absorption, balanced aqueous solubility, optimal plasma protein binding and limited interaction with major cytochrome P450 isoforms, indicating favorable exposure and a low risk of drug - drug interactions. Toxicity models indicated reduced risk of cardiotoxicity, carcinogenicity and hepatotoxicity compared with the other prototypes. Quantum descriptors supported a stable but reactive electronic structure, with a HOMO - LUMO gap of 2.482 eV. Docking and QM/MM analyses revealed strong binding of BZTS to cruzain, with key contacts involving residues GLU208, MET68, LEU67 and ASN69. CONCLUSION: pipeline consistently identified BZTS as the most promising antichagasic prototype, combining advantageous ADMET properties with favorable quantum-chemical features and cruzain binding, and supporting its prioritization for experimental validation.
Targeting Amastigote and Trypomastigote Phases: Multi-Epitope Vaccine Strategy Against Trypanosoma cruzi
Maria Karolaynne da Silva, Caio Patrício de Souza Sena, Davi Serradella Vieira, Magdi E. A. Zaki, Leow Chiuan Yee, Shahina Akter, Umberto Laino Fulco, Jonas Ivan Nobre Oliveira, João Firmino Rodrigues‐Neto
Biotechnology and Applied Biochemistry, 2026
Effective vaccines against Trypanosoma cruzi , the causative agent of Chagas disease, are urgently needed. Here, we report the design and in silico validation of a novel multiepitope vaccine construct targeting the key surface proteins ASP‐2 and gp82. Using a comprehensive immunoinformatics pipeline, we identified and selected 38 potent T‐cell (CTL/HTL) and B‐cell epitopes, ensuring high antigenicity, immunogenicity, and safety. The final chimeric protein, integrated with adjuvants and stabilizing linkers, demonstrated favorable physicochemical properties, high solubility, and was predicted to be non‐allergenic and non‐toxic, with a significant population coverage of approximately 62% in Latin America. Structural modeling and refinement confirmed a stable tertiary structure. Crucially, molecular docking predicted high‐affinity interactions with the immune receptors TLR2 and TLR4 (docking scores: −1360.4 and −1278.7, respectively). The stability and flexibility of these vaccine–receptor complexes were further validated by 300 ns molecular dynamics simulations. Finally, codon optimization and in silico cloning projected high expression potential in an Escherichia coli system. Immune simulations predicted robust responses: Innate (elevated cytokines, dendritic cell activation), humoral (IgG/IgM production), and cellular (CD4+/CD8+/memory T‐cell activation) across simulated doses. These findings strongly support the potential of this vaccine candidate and provide a solid foundation for its further preclinical development against T. cruzi .
Design, synthesis, and characterization of guanidine derivative with broad-spectrum antimicrobial and antidiabetic inhibitory activities: a comprehensive spectroscopic and computational study
Mashood F. M. Ahamed, Gabriel Christian de Farias Morais, M. Kavimani, Soumik De, Yaseen Mowlana, M. Dharsan. K, Md. Eram Hosen, Al-Anood M. Al-Dies, Daniel Melo de Oliveira Campos, Davi Serradella Vieira, Magdi E. A. Zaki, Jonas Ivan Nobre Oliveira
Future Microbiology, 2026
AIMS: approaches. MATERIALS AND METHODS: . α-Amylase inhibition was determined by enzyme assays, and docking, quantum mechanics-molecular mechanics (QM/MM), and density functional theory (DFT) calculations were used to elucidate binding to α-amylase. RESULTS: of 81.70 µg/mL (acarbose: 20.41 µg/mL). Computational analyses supported stable complexation (binding energy -65.16 kcal/mol) and favorable residue-level contacts. absorption, distribution, metabolism, excretion, and toxicity (ADMET) predictions indicated high aqueous solubility (Log S -2.8), low acute toxicity (predicted LD50 > 2000 mg/kg), and overall drug-like properties. CONCLUSIONS: GHC shows broad-spectrum antimicrobial activity and measurable α-amylase inhibition, warranting further optimization to improve efficacy and pharmacokinetics.
Oroxylum indicum (L.) Bark Ameliorates Anxiety and Depression: Evidence From Experimental and Computational Studies
Md. Aktaruzzaman, Md. Enamul Kabir Talukder, Trina Mitra, Md. Asibur Rahman, Md. Tarikul Islam, Jannatul Ferdous, Nazmul Hossain, Ahmed Saif, Jonas Ivan Nobre Oliveira, Md. Obayed Raihan, Saira Rehman, Bratati Sikdar, Kishore Kumar Sarkar
Food Science and Nutrition, 2026
This study evaluated the antioxidant and neuropharmacological potentials of methanol extract of Oroxylum indicum bark (MOIB) to advocate the scientific basis of its traditional use in medical folklore. The preliminary phytochemical screening and GC–MS analysis identified twenty phytochemicals in MOIB. Besides, in EPM, MOIB exhibited an increase in time spent and the number of entries in open arms while an enhancement in head dipping was demonstrated by MOIB in HBT compared to control, indicating anxiolytic activities. Furthermore, a dose‐dependent reduction in locomotor activities together with immobility time was revealed by MOIB in the hole cross test, open field test, and tail suspension test, forced swimming test, respectively in comparison to that of control suggesting sedative and antidepressant activities. Again, the molecular docking analysis revealed two compounds CID 550198 and CID 10393 with a good binding affinity to all the targeted receptors together with promising pharmacokinetic and toxicity profiles evident from ADME/T analysis. Consequently, the respective molecular dynamic simulation study confirmed the stability of the protein‐ligand complexes. Moreover, two compounds with CID 550198 and CID 10393 might be used as natural lead compounds for the treatment of anxiety, sleep disorders, and depression. Yet, advanced studies are required to reveal the fundamental mechanism of these activities.
Chromene-Thiazole Derivatives as Potential SARS-CoV-2 MproInhibitors: Synthesis and Computational Studies
Lauren D. Stettler, Vincent T. Kopysciansky, Jenna E. Poor, Gabriela de Lima Menezes, Elton VanNoy, Guilherme Bastos Alves, Blake M. Shellenberger, Faith Garasich, Sylvia Stanell, Katyanna Sales Bezerra, Jonas Ivan Nobre Oliveira, Umberto Laino Fulco, Geneive E. Henry
ACS Omega, 2025
Pharmacological Evaluation of active compounds in papaya associated with thrombocytopenia inhibition in dengue patients through in silico approaches
Md. Anisur Rahman, Guilherme Bastos Alves, Gabriel Vinícius Rolim Silva, Aamal A. Al-Mutairi, Shahina Akter, Endalamaw Yihune, Magdi E. A. Zaki, Jonas Ivan Nobre Oliveira
Scientific Reports, 2025
Computational analysis of lupenone derivatives as potential inhibitor of human papillomavirus oncoprotein E6 associated cervical cancer
Saurav Kumar Mishra, Mir Md. Shaheen, Sharifa Sultana, Al-Anood M. Al-Dies, Jehad Zuhair Tayyeb, Taha Alqahtani, Yewulsew Kebede Tiruneh, Gabriel Christian de Farias Morais, Jonas Ivan Nobre Oliveira, Magdi E. A. Zaki
Scientific Reports, 2025
Identification of promising SARS-CoV-2 main protease inhibitor through molecular docking, dynamics simulation, and ADMET analysis
Ganesh Sharma, Neeraj Kumar, Chandra Shekhar Sharma, Taha Alqahtani, Yewulsew Kebede Tiruneh, Sharifa Sultana, Gabriel Vinícius Rolim Silva, Gabriela de Lima Menezes, Magdi E. A. Zaki, Jonas Ivan Nobre Oliveira
Scientific Reports, 2025
Assessment of Annona muricata Phytochemicals as 17β-HSD1 Inhibitors through Molecular Docking, Dynamics Simulation, DFT, and ADMET Analyses
Emad Rashad Sindi, Md Jannatul Islam Polash, Guilherme Bastos Alves, Imren Bayil, Samson Olusegun Afolabi, Hanan M. Alharbi, Alaa A. Khojah, Jonas Ivan Nobre Oliveira, Aamal A. Al‐Mutairi, Magdi E. A. Zaki
Journal of Cellular and Molecular Medicine, 2025
Evaluation of Potential Inhibitors of Zika Virus Envelope Protein Through Molecular Docking and Molecular Dynamics Simulation
Jehad Zuhair Tayyeb, Maria Karolaynne da Silva, Aamal A. Al-Mutairi, Hanan M. Alharbi, Alaa A. Khojah, Imren Bayıl, Abdullah Yahya Abdullah Alzahrani, Zsolt Tóth, Jonas Ivan Nobre Oliveira, Magdi E.A. Zaki
Virus Research, 2025
Identification of Therapeutic Compounds Targeting Phosphatidylinositol 3-Kinase (PI3K) Through Molecular Docking, Dynamics Simulation, and DFT Calculations
Jehad Zuhair Tayyeb, Imren Bayıl, Taha Alqahtani, Gabriel Vinícius Rolim Silva, Guilherme Bastos Alves, Al-Anood M. Al-Dies, Abdelkrim Guendouzi, Jonas Ivan Nobre Oliveira, Magdi E.A. Zaki
Computational Biology and Chemistry, 2025
Computational study of anhydrous triclinic alprazolam crystals: Structural, electronic, optical, vibrational properties and Hirshfeld surface analysis
Roniel L. Araújo, Umberto L. Fulco, Jonas I. N. Oliveira, Eudenilson L. Albuquerque, Marcelo L. Lyra, Vinícius Manzoni
International Journal of Modern Physics B, 2025
Using systems biology and drug repositioning approaches to discover FDA-approved drugs candidates for endometriosis treatment
Samira Sanami, Shahrzad Aghaamoo, Sajjad Ahmad, Ali Fazli, Bahareh Mansouri, Jonas Ivan Nobre Oliveira, Mojgan Rahmanian
Plos One, 2025
Molecular Insights into the Interaction of Orexin 1 Receptor Antagonists: A Comprehensive Study Using Classical and Quantum Computational Methods
Caio Sena, Pedro Albuquerque, Jonas Oliveira, Davi Vieira
Molecules, 2025
Olaparib in pancreatic cancer: A computational study on safety and toxicological implications
Gabriel Christian de Farias Morais, Guilherme Bastos Alves, Md. Sarowar Hossain, Emad Rashad Sindi, Magdi E. A. Zaki, Jonas Ivan Nobre Oliveira
International Journal of Surgery, 2025
Perampanel monotherapy in pediatric epilepsy: Emphasizing the need for comprehensive safety evaluation
Gabriel Christian de Farias Morais, Guilherme Bastos Alves, Shahina Akter, Shopnil Akash, Md. Aktaruzzaman, Md. Sakib Al Hasan, Umberto Laino Fulco, Edilson Dantas da Silva Junior, Jonas Ivan Nobre Oliveira
Epilepsia Open, 2025
Discovery of Galangin Derivatives as a Potential T-cell Leukemia Virus 1 Protease Inhibitor Through Chemoinformatics Approaches
Shopnil Akash, Sharifa Sultana, Mirza Nafeul Islam, Md. Harun Or Rashid, Gbolahan Oladipupo Oduselu, Farah Chafika Kaouche, Emad Rashad Sindi, Gabriel Christian de Farias Morais, Al-Anood M. Al-Dies, Jonas Ivan Nobre Oliveira
Cell Biochemistry and Biophysics, 2025
Toxicological insights and safety considerations of vorasidenib in grade 2 astrocytoma and oligodendroglioma
Gabriel Vinícius Rolim Silva, M. Aktaruzzaman, Umberto Laino Fulco, Taha Alqahtani, Magdi E A Zaki, Jonas Ivan Nobre Oliveira
International Journal of Surgery London England, 2025
Identification of novel influenza virus H3N2 nucleoprotein inhibitors using most promising epicatechin derivatives
Tajul Islam Mamun, Sharifa Sultana, Farjana Islam Aovi, Neeraj Kumar, Dharmarpu Vijay, Umberto Laino Fulco, Al-Anood M. Al-Dies, Hesham M. Hassan, Ahmed Al-Emam, Jonas Ivan Nobre Oliveira
Computational Biology and Chemistry, 2025
Atomoxetine: toxicological aspects of a new treatment for attention deficit hyperactivity disorder in Brazil
Gabriel Christian de Farias Morais, Shopnil Akash, Edilson Dantas da Silva Junior, Claudio Bruno Silva de Oliveira, João Firmino Rodrigues-Neto, Umberto Laino Fulco, Shahina Akter, Jonas Ivan Nobre Oliveira
Trends in Psychiatry and Psychotherapy, 2025
Integrating classical and quantum mechanics in melatonin receptors for structure-guided drug design
Gabriela de Lima Menezes, Gabriel Vinícius Rolim da Silva, Katyanna Sales Bezerra, Marielena Vogel Saivish, Clara Sales Gurgel Ribeiro Dantas, Douglas Soares Galvão, John Fontenele Araújo, Jonas Ivan Nobre Oliveira, Roosevelt Alves da Silva, Umberto Laino Fulco
Academia Biology, 2025
Quantum biochemical analysis of the binding interactions between a potential inhibitory drug and the Ebola viral glycoprotein
Jaerdyson M. da Rocha, Daniel M. de O. Campos, Stephany C. Esmaile, Gabriela de L. Menezes, Katyanna S. Bezerra, Roosevelt A. da Silva, Edilson D. da S. Junior, Jehad Zuhair Tayyeb, Shopnil Akash, Umberto L. Fulco, Taha Alqahtani, Jonas I. N. Oliveira
Journal of Biomolecular Structure and Dynamics, 2025
Development of a broad-spectrum epitope-based vaccine against Streptococcus pneumoniae
Md. Nahian, Muhammad Shahab, Md. Rasel Khan, Shopnil Akash, Tanjina Akhtar Banu, Murshed Hasan Sarkar, Barna Goswami, Sanjana Fatema Chowdhury, Mohammad Ariful Islam, Ahmed Abu Rus’d, Shamima Begum, Ahashan Habib, Aftab Ali Shaikh, Jonas Ivan Nobre Oliveira, Shahina Akter
Plos One, 2025
First-principles study of the physical properties and Hirshfeld surface analysis of the antidepressants duloxetine and sertraline
R. L. Araújo, J. X. Lima Neto, U. L. Fulco, J. I. N. Oliveira, E. L. Albuquerque, L. R. da Silva, A. Torres, M. L. Lyra, V. Manzoni
Physical Review B, 2024
Quantum mechanics insights into melatonin and analogs binding to melatonin MT1 and MT2 receptors
Gabriela de Lima Menezes, Katyanna Sales Bezerra, Jonas Ivan Nobre Oliveira, John Fontenele Araújo, Douglas Soares Galvão, Roosevelt Alves da Silva, Marielena Vogel Saivish, Umberto Laino Fulco
Scientific Reports, 2024
Quantum biochemical analysis of the TtgR regulator and effectors
E. G. de Carvalho Matias, K. S. Bezerra, A. H. Lima Costa, W. S. Clemente Junior, J. I. N. Oliveira, L. A. Ribeiro Junior, D. S. Galvão, U. L. Fulco
Scientific Reports, 2024
Negative effects of ketoprofen and meloxicam on distal cauda epidydimal duct contractions, testosterone levels, and sperm count in rats
Ramon Tadeu Galvão Alves Rodrigues, Vitória Barros Marques, Maria Santana da Silva, Luana Talinne da Costa Gomes, Maele Oliveira de Sena, Bruna da Silva Figueiredo, Jonas Ivan Nobre Oliveira, Elaine Cristina Gavioli, Danilo José Ayres de Menezes, Edilson Dantas da Silva Junior
Reproductive Biology, 2024
Advancing molecular modeling and reverse vaccinology in broad-spectrum yellow fever virus vaccine development
Ohana Leticia Tavares da Silva, Maria Karolaynne da Silva, Joao Firmino Rodrigues-Neto, Joao Paulo Matos Santos Lima, Vinicius Manzoni, Shopnil Akash, Umberto Laino Fulco, Mohammed Bourhia, Turki M. Dawoud, Hiba-Allah Nafidi, Baye Sitotaw, Shahina Akter, Jonas Ivan Nobre Oliveira
Scientific Reports, 2024
Quantum mechanical analysis of newly synthesized HIV-1 protease inhibitors: evaluation of wild-type and resistant strain binding interactions
Gabriel Vinícius Rolim Silva, Klaus Augustus Ramos Reiniger, Gabriela de Lima Menezes, Katyanna Sales Bezerra, Douglas Soares Galvão, Marielena Vogel Saivish, Roosevelt Alves da Silva, Shopnil Akash, Jehad Zuhair Tayyeb, Jonas Ivan Nobre Oliveira, Umberto Laino Fulco
Physical Chemistry Chemical Physics, 2024
Identification of new inhibitors for the avian H1N1 virus through molecular docking and dynamic simulation approaches
Md Rezaul Islam, Shankar Sharma, Sk Yeasir Arafat, Rahul Dev Bairagi, Jehad Zuhair Tayyeb, Imren Bayıl, Gabriel Christian de Farias Morais, Magda H Abdellattif, GUENDOUZI Abdelkrim, Jonas Ivan Nobre Oliveira
Journal of the Indian Chemical Society, 2024
Quercetin derivatives as potential inhibitors of Nipah virus phosphoprotein through in silico drug design approaches
Ariche Berkane, Neloy Kundu, Ayesha Ahmed Munia, Brototi Chakrabarty, Biswajit Kumar Utpal, Neeraj Kumar, Dharmarpu Vijay, Mohammed Bourhia, Yousef A.Bin Jardan, Guendouzi Abdelkrim, Maria Karolaynne da Silva, Jonas Ivan Nobre Oliveira
Journal of the Indian Chemical Society, 2024
A newly discovered circovirus and its potential impact on human health and disease
Maria K. da Silva, Shopnil Akash, Jonas G.F. de Aquino, Shahina Akter, Umberto L. Fulco, Jonas I.N. Oliveira
International Journal of Surgery London England, 2024
Identification of Helicobacter pylori-carcinogenic TNF-alpha-inducing protein inhibitors via daidzein derivatives through computational approaches
Jehad Zuhair Tayyeb, Shibam Mondal, Md Anisur Rahman, Swapon Kumar, Imren Bayıl, Shopnil Akash, Md. Sarowar Hossain, Taha Alqahtani, Magdi E. A. Zaki, Jonas Ivan Nobre Oliveira
Journal of Cellular and Molecular Medicine, 2024
Computational antigenic insights into the novel NADC-34-like Porcine Reproductive and Respiratory Syndrome Virus (PRRSV) isolate YC-2020
Maria Karolaynne da Silva, Jonas Galileu Ferreira de Aquino, Claudio Bruno Silva de Oliveira, João Firmino Rodrigues-Neto, Miadur Rahman, Shahina Akter, Umberto Laino Fulco, Yousef A. Bin Jardan, Samir Ibenmoussa, Jonas Ivan Nobre Oliveira
Veterinary Immunology and Immunopathology, 2024
A robust computational quest: Discovering potential hits to improve the treatment of pyrazinamide-resistant Mycobacterium tuberculosis
Muhammad Shahab, Gabriel Christian de Farias Morais, Shopnil Akash, Umberto Laino Fulco, Jonas Ivan Nobre Oliveira, Guojun Zheng, Shahina Akter
Journal of Cellular and Molecular Medicine, 2024
Bibliometric analysis of the use of Immunoinformatics in the production of SARS-CoV-2 vaccine prototypes
Revista Cubana De Informacion En Ciencias De La Salud, 2024
Investigating whether H5N1 is a risk to human populations in Brazil
Claudio Bruno Silva de Oliveira, Joelma Maria de Araújo Andrade, Shahina Akter, Maria Karolaynne da Silva, Umberto Laino Fulco, Jonas Ivan Nobre Oliveira
Revista Da Sociedade Brasileira De Medicina Tropical, 2024
Viral proteins length distributions: A comparative analysis
M.M.F. de Lima, M.O. Costa, R. Silva, U.L. Fulco, J.I.N. Oliveira, M.S. Vasconcelos, D.H.A.L. Anselmo
Physica A Statistical Mechanics and Its Applications, 2024
Insights into structural vaccinology harnessed for universal coronavirus vaccine development
Chin Peng Lim, Chiuan Herng Leow, Hui Ting Lim, Boon Hui Kok, Candy Chuah, Jonas Ivan Nobre Oliveira, Malcolm Jones, Chiuan Yee Leow
Clinical and Experimental Vaccine Research, 2024
DFT investigation of the solid-state properties and Hirshfeld surface analysis of antidiabetic drugs: Acetohexamide and Tolazamide
R.L. Araújo, J.X. Lima Neto, U.L. Fulco, J.I.N. Oliveira, M.L. Lyra, V. Manzoni
Chemical Physics Letters, 2023
An immunoinformatics approach to epitope-based vaccine design against PspA in Streptococcus pneumoniae
Lincon Mazumder, Muhammad Shahab, Saidul Islam, Mahmuda Begum, Jonas Ivan Nobre Oliveira, Shamima Begum, Shahina Akter
Journal of Genetic Engineering and Biotechnology, 2023
Smooth muscle contraction of the fundus of stomach, duodenum and bladder from mice exposed to a stress-based model of depression
Luana Talinne da Costa Gomes, Maele Oliveira de Sena, Pedro Brüch Dantas, Aldemara Ingrid da Silva Barbosa, Victor Anastácio Duarte Holanda, Jonas Ivan Nobre Oliveira, Elaine Cristina Gavioli, Edilson Dantas da Silva Junior
Physiology and Behavior, 2023
In silico design of an epitope-based vaccine against PspC in Streptococcus pneumoniae using reverse vaccinology
Md. Nahian, Muhammad Shahab, Lincon Mazumder, Jonas Ivan Nobre Oliveira, Tanjina Akhtar Banu, Murshed Hasan Sarkar, Barna Goswami, Ahashan Habib, Shamima Begum, Shahina Akter
Journal of Genetic Engineering and Biotechnology, 2023
Spike protein mutations and structural insights of pangolin lineage B.1.1.25 with implications for viral pathogenicity and ACE2 binding affinity
Shahina Akter, Jonas Ivan Nobre Oliveira, Carl Barton, Murshed Hasan Sarkar, Muhammad Shahab, Tanjina Akhtar Banu, Barna Goswami, Eshrar Osman, Mohammad Samir Uzzaman, Tasnim Nafisa, Maruf Ahmed Molla, Mahmuda Yeasmin, Maisha Farzana, Ahashan Habib, Aftab Ali Shaikh, Salim Khan
Scientific Reports, 2023
Deciphering Interactions between Potential Inhibitors and the Plasmodium falciparum DHODH Enzyme: A Computational Perspective
Aranthya Hevelly Lima Costa, Katyanna Sales Bezerra, José Xavier de Lima Neto, Jonas Ivan Nobre Oliveira, Douglas Soares Galvão, Umberto Laino Fulco
Journal of Physical Chemistry B, 2023
Beyond pharmaceuticals: The untapped potential of homeopathy in the battle against COVID-19
Gabriel Christian de Farias Morais, Daniel Melo de Oliveira Campos, Maria Karolaynne da Silva, Claudio Bruno Silva de Oliveira, Edilson Dantas da Silva Junior, Umberto Laino Fulco, Jonas Ivan Nobre Oliveira
Explore, 2023
Advances of Reverse Vaccinology for mRNA Vaccine Design against SARS-CoV-2: A Review of Methods and Tools
Maria Karolaynne da Silva, Daniel Melo de Oliveira Campos, Shopnil Akash, Shahina Akter, Leow Chiuan Yee, Umberto Laino Fulco, Jonas Ivan Nobre Oliveira
Viruses, 2023
Exploring Quercetin Hydrate’s Potential as an Antiviral Treatment for Oropouche Virus
Gabriela de Lima Menezes, Marielena Vogel Saivish, Lívia Sacchetto, Gislaine Celestino Dutra da Silva, Igor da Silva Teixeira, Natalia Franco Bueno Mistrão, Maurício Lacerda Nogueira, Jonas Ivan Nobre Oliveira, Katyanna Sales Bezerra, Roosevelt Alves da Silva, Umberto Laino Fulco
Biophysica, 2023
In Silico Evaluation of the Binding Energies of Androgen Receptor Agonists in Wild-Type and Mutational Models
Ana Camila Campelo Albuquerque, Katyanna Sales Bezerra, Jéssica de Fátima Vianna, Sabrynna Oliveira Batista, José Xavier de Lima Neto, Daniel Melo de Oliveira Campos, Jonas Ivan Nobre Oliveira, Douglas Soares Galvão, Umberto Laino Fulco
Journal of Physical Chemistry B, 2023
Toxicological Potential of the FDA-Approved Treatment against Monkeypox. Comment on Zovi et al. Pharmacological Agents with Antiviral Activity against Monkeypox Infection. Int. J. Mol. Sci. 2022, 23, 15941
Gabriel Christian de Farias Morais, Umberto Laino Fulco, Edilson Dantas da Silva, Claudio Bruno Silva de Oliveira, Jonas Ivan Nobre Oliveira
International Journal of Translational Medicine, 2023
Brief Overview of Clinical Evidence for Homeopathic Interventions in the Management of COVID-19 Patients
Daniel M.O. Campos, Maria K. Silva, Gabriel C.F. Morais, João F.R. Neto, Jonas I.N. Oliveira
Homeopathy, 2023
Effects of histamine on the contractility of the rat distal cauda epididymis
Francisco Mateus Gonçalves Trajano, Luana Talinne da Costa Gomes, Pedro Brüch Dantas, Maele Oliveira de Sena, Jonas Ivan Nobre Oliveira, Sabatino Ventura, Elaine Cristina Gavioli, Edilson Dantas da Silva Junior
European Journal of Pharmacology, 2023
Computational vaccinology guided design of multi-epitope subunit vaccine against a neglected arbovirus of the Americas
Maria Karolaynne da Silva, Arthur Antunes Coimbra Azevedo, Daniel Melo de Oliveira Campos, Janeusa Trindade de Souto, Umberto Laino Fulco, Jonas Ivan Nobre Oliveira
Journal of Biomolecular Structure and Dynamics, 2023
Investigation of protein-protein interactions and hotspot region on the NSP7-NSP8 binding site in NSP12 of SARS-CoV-2
José Xavier Lima Neto, Katyanna Sales Bezerra, Emmanuel Duarte Barbosa, Roniel Lima Araujo, Douglas Soares Galvão, Marcelo Leite Lyra, Jonas Ivan Nobre Oliveira, Shopnil Akash, Yousef A. Bin Jardan, Hiba-Allah Nafidi, Mohammed Bourhia, Umberto Laino Fulco
Frontiers in Molecular Biosciences, 2023
Exploiting reverse vaccinology approach for the design of a multiepitope subunit vaccine against the major SARS-CoV-2 variants
Daniel Melo de Oliveira Campos, Maria Karolaynne da Silva, Emmanuel Duarte Barbosa, Chiuan Yee Leow, Umberto Laino Fulco, Jonas Ivan Nobre Oliveira
Computational Biology and Chemistry, 2022
Moving targets: COVID-19 vaccine efficacy against Omicron subvariants
Maria Karolaynne da Silva, Umberto Laino Fulco, Edilson Dantas da Silva Júnior, Jonas Ivan Nobre Oliveira
Molecular Therapy, 2022
Monkeypox: A looming concern for children?
Claudio Bruno Silva de Oliveira, Joelma Maria de Araújo Andrade, Jonas Ivan Nobre Oliveira
Asian Pacific Journal of Tropical Medicine, 2022
Effectiveness of COVID-19 vaccines against Omicron variant
Daniel Melo de Oliveira Campos, Maria Karolaynne da Silva, Claudio Bruno Silva de Oliveira, Umberto Laino Fulco, Jonas Ivan Nobre Oliveira
Immunotherapy, 2022
In silico analysis of energy interactions between nociceptin/orfanin FQ receptor and two antagonists with potential antidepressive action
J. L. S. Santos, K. S. Bezerra, E. D. Barbosa, A. C. L. Pereira, Y. S. R. Meurer, J. I. N. Oliveira, E. C. Gavioli, U. L. Fulco
New Journal of Chemistry, 2022
Are atypical lymphocytes a new predictive factor in the development of COVID-19?
Claudio Bruno Silva de Oliveira, Joelma Maria de Araújo Andrade, Jonas Ivan Nobre Oliveira
Revista Da Sociedade Brasileira De Medicina Tropical, 2022
Quantum Biochemical Investigation of Lys49-PLA2from Bothrops moojeni
E. D. Barbosa, J. X. Lima Neto, K. S. Bezerra, J. I. N. Oliveira, L. D. Machado, U. L. Fulco
Journal of Physical Chemistry B, 2021
Quantum binding energy features of the drug olmesartan bound to angiotensin type-1 receptors in the therapeutics of stroke
Stephany Campanelli Esmaile, Katyanna Sales Bezerra, Daniel Melo de Oliveira Campos, Maria Karolaynne da Silva, José Xavier Lima Neto, Vinicius Manzoni, Umberto Laino Fulco, Jonas Ivan Nobre Oliveira
New Journal of Chemistry, 2021
New ethionamide boosters and EthR2: Structural and energetic analysis
J. F. Vianna, K. S. Bezerra, A. H. Lima Costa, E. D. Barbosa, J. X. Lima Neto, J. I. N. Oliveira, V. N. Freire, U. L. Fulco
Physical Chemistry Chemical Physics, 2021
Identification of promiscuous T cell epitopes on Mayaro virus structural proteins using immunoinformatics, molecular modeling, and QM:MM approaches
Maria K. Silva, Heloísa S.S. Gomes, Ohana L.T. Silva, Stephany E. Campanelli, Daniel M.O. Campos, Josélio M.G. Araújo, José V. Fernandes, Umberto L. Fulco, Jonas I.N. Oliveira
Infection Genetics and Evolution, 2021
First-principles study of solid-state properties of adrenergic neurotransmitters, orthorhombic noradrenaline, and monoclinic adrenaline
R. L. Araújo, J. X. Lima Neto, C. A. Barboza, J. I. N. Oliveira, R. M. Tromer, J. M. Henriques, U. L. Fulco
Journal of Applied Physics, 2021
The link between vitamin D and COVID-19
Daniel M.O. Campos, Edilson D. Silva Jr, Umberto L. Fulco, Jonas I.N. Oliveira
Contemporary Clinical Trials, 2021
Redundancy of terms in search strategies. comment on "searching pubmed to retrieve publications on the COVID-19 pandemic: Comparative analysis of search strings"
Daniel Melo De Oliveira Campos, Umberto Laino Fulco, Jonas Ivan Nobre Oliveira
Journal of Medical Internet Research, 2021
Exploring human porphobilinogen synthase metalloprotein by quantum biochemistry and evolutionary methods
E D Barbosa, J X Lima Neto, D G Teixeira, K S Bezerra, V S do Amaral, J I N Oliveira, J P M Santos Lima, L D Machado, U L Fulco
Metallomics, 2021
Insights into solid-state properties of dopamine and L-Dopa hydrochloride crystals through DFT calculations
R.L. Araújo, J.X. Lima Neto, J.M. Henriques, R.M. Tromer, C.A. Barboza, J.I.N. Oliveira, U.L. Fulco
Chemical Physics Letters, 2020
SARS-CoV-2 virus infection: Targets and antiviral pharmacological strategies
Daniel Melo de Oliveira Campos, Umberto Laino Fulco, Claudio Bruno Silva de Oliveira, Jonas Ivan Nobre Oliveira
Journal of Evidence Based Medicine, 2020
Intermolecular interactions of cn-716 and acyl-KR-aldehyde dipeptide inhibitors against Zika virus
Daniel M. O. Campos, Katyanna S. Bezerra, Stephany C. Esmaile, Umberto L. Fulco, Eudenilson L. Albuquerque, Jonas I. N. Oliveira
Physical Chemistry Chemical Physics, 2020
Fighting COVID-19
D. M. O. Campos, C. B. S. Oliveira, J. M. A. Andrade, J. I. N. Oliveira
Brazilian Journal of Biology, 2020
Exploring the Binding Mechanism of GABAB Receptor Agonists and Antagonists through in Silico Simulations
José X. Lima Neto, Katyanna S. Bezerra, Emmanuel D. Barbosa, Jonas I. N. Oliveira, Vinícius Manzoni, Vanessa P. Soares-Rachetti, Eudenilson L. Albuquerque, Umberto L. Fulco
Journal of Chemical Information and Modeling, 2020
Study of comparative proteome between normal and inverted karyotypes of human mesenchymal stem cells
John Lenon De Souza Santos, Alice Barros Câmara, Isabella Tanus Job e Meira, Jonas Ivan Nobre Oliveira
Acta Scientiarum Biological Sciences, 2020
Ribosomal RNA-Aminoglycoside Hygromycin B Interaction Energy Calculation within a Density Functional Theory Framework
Katyanna S. Bezerra, Umberto L. Fulco, Stephany C. Esmaile, José X. Lima Neto, Leonardo D. Machado, Valder N. Freire, Eudenilson L. Albuquerque, Jonas I. N. Oliveira
Journal of Physical Chemistry B, 2019
Binding energies of the drugs capreomycin and streptomycin in complex with tuberculosis bacterial ribosome subunits
Jessica F. Vianna, Katyanna S. Bezerra, Jonas I. N. Oliveira, Eudenilson L. Albuquerque, Umberto L. Fulco
Physical Chemistry Chemical Physics, 2019
In vitro antiplasmodial activity, pharmacokinetic profiles and interference in isoprenoid pathway of 2-aniline-3-hydroxy-1.4-naphthoquinone derivatives
Valeska S. de Sena Pereira, Flávio da Silva Emery, Lis Lobo, Fátima Nogueira, Jonas I. N. Oliveira, Umberto L. Fulco, Eudenilson L. Albuquerque, Alejandro M. Katzin, Valter F. de Andrade-Neto
Malaria Journal, 2018
Computational investigation of the α2β1 integrin-collagen triple helix complex interaction
K. S. Bezerra, J. X. Lima Neto, J. I. N. Oliveira, E. L. Albuquerque, E. W. S. Caetano, V. N. Freire, U. L. Fulco
New Journal of Chemistry, 2018
Molecular modelling and quantum biochemistry computations of a naturally occurring bioremediation enzyme: Alkane hydroxylase from Pseudomonas putida P1
B.G. de Sousa, J.I.N. Oliveira, E.L. Albuquerque, U.L. Fulco, V.E. Amaro, C.A.G. Blaha
Journal of Molecular Graphics and Modelling, 2017
Quantum binding energy features of the T3-785 collagen-like triple-helical peptide
Katyanna S. Bezerra, Jonas I. N. Oliveira, José X. Lima Neto, Eudenilson L. Albuquerque, Ewerton W. S. Caetano, Valder N. Freire, Umberto L. Fulco
Rsc Advances, 2017
Energetic description of cilengitide bound to integrin
José X. Lima Neto, Katyanna S. Bezerra, Dalila N. Manso, Kyvia B. Mota, Jonas I. N. Oliveira, Eudenilson L. Albuquerque, Ewerton W. S. Caetano, Valder N. Freire, Umberto L. Fulco
New Journal of Chemistry, 2017
Supramolecular aggregates of oligosaccharides with co-solvents in ternary systems for the solubilizing approach of triamcinolone
Arthur S.A. de Medeiros, Ariana Zoppi, Euzébio G. Barbosa, Jonas I.N. Oliveira, Matheus F. Fernandes-Pedrosa, Marcela R. Longhi, Arnóbio A. da Silva-Júnior
Carbohydrate Polymers, 2016
A quantum biochemistry model of the interaction between the estrogen receptor and the two antagonists used in breast cancer treatment
K.B. Mota, J.X. Lima Neto, A.H. Lima Costa, J.I.N. Oliveira, K.S. Bezerra, E.L. Albuquerque, E.W.S. Caetano, V.N. Freire, U.L. Fulco
Computational and Theoretical Chemistry, 2016
A quantum chemistry investigation of a potential inhibitory drug against the dengue virus
G. S. Ourique, J. F. Vianna, J. X. Lima Neto, J. I. N. Oliveira, P. W. Mauriz, M. S. Vasconcelos, E. W. S. Caetano, V. N. Freire, E. L. Albuquerque, U. L. Fulco
Rsc Advances, 2016
Electronic transport in methylated fragments of DNA
M. L. de Almeida, J. I. N. Oliveira, J. X. Lima Neto, C. E. M. Gomes, U. L. Fulco, E. L. Albuquerque, V. N. Freire, E. W. S. Caetano, F. A. B. F. de Moura, M. L. Lyra
Applied Physics Letters, 2015
Quantum molecular modelling of ibuprofen bound to human serum albumin
Diego S. Dantas, Jonas I. N. Oliveira, José X. Lima Neto, Roner F. da Costa, Eveline M. Bezerra, Valder N. Freire, Ewerton W. S. Caetano, Umberto L. Fulco, Eudenilson L. Albuquerque
Rsc Advances, 2015
Electronic transport through oligopeptide chains: An artificial prototype of a molecular diode
J.I.N. Oliveira, E.L. Albuquerque, U.L. Fulco, P.W. Mauriz, R.G. Sarmento
Chemical Physics Letters, 2014
Conductance of single microRNAs chains related to the autism spectrum disorder
J. I. N. Oliveira, E. L. Albuquerque, U. L. Fulco, P. W. Mauriz, R. G. Sarmento, E. W. S. Caetano, V. N. Freire
Epl, 2014
Quantum biochemistry study of the T3-785 tropocollagen triple-helical structure
C.R.F. Rodrigues, J.I.N. Oliveira, U.L. Fulco, E.L. Albuquerque, R.M. Moura, E.W.S. Caetano, V.N. Freire
Chemical Physics Letters, 2013
Charge transport in fibrous/not fibrous α3-helical and (5Q,7Q) α3 variant peptides
L. M. Bezerril, U. L. Fulco, J. I. N. Oliveira, G. Corso, E. L. Albuquerque, V. N. Freire, E. W. S. Caetano
Applied Physics Letters, 2011

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