CuO@CdO/MgO Nanocomposites: Composition-Driven Photocatalysis, Energy Storage, and Biocompatibility Raja Kaliyaperumal, Sekar Suresh, Dhanakotti Rajaraman, Mumtaj Shah, Jamith Basha Abdul Wahid, Thavan Kasilingam, Tharini Kumaravel, Ramakrishnan Jaganathan, Karuppiah Nagaraj Chemical Engineering and Technology, 2025 A series of CuO@CdO/MgO ternary nanocomposites with variable CuO and CdO concentrations (10%, 20%, and 30%) in an MgO matrix were synthesized using a one‐step coprecipitation‐hydrothermal technique. The aim of this research is to create and test multifunctional CuO@CdO/MgO nanocomposites with varying structural, optical, electrochemical, and biological properties. By altering the CuO and CdO ratios, the composites improve their photocatalytic potential, energy storage capability, and biocompatibility. The effects of composition on crystallinity, morphology, band gap, photoluminescence, redox behavior, and cytocompatibility were thoroughly investigated. Cyclical voltammetry demonstrated increased capacitance and redox activity, particularly in the 30% sample. MTT experiments demonstrated concentration‐dependent biocompatibility, with no significant cytotoxicity found for 10% and 20% samples at 50 µg/mL after 24–48 h of incubation.
N′-([1,1′-Biphenyl]-4-ylmethylene)-4-methylbenzenesulfonohydrazide as a potential EGFR inhibitor: ADMET, docking, dynamics, and DFT studies D. Rajaraman, S. Sonadevi, A. Dhandapani, K. Nagaraj, R. Jaganathan Letters in Drug Design and Discovery, 2025 The Epidermal Growth Factor Receptor (EGFR) is a transmembrane tyrosine kinase receptor that regulates key cellular processes such as proliferation, differentiation, and survival. Aberrant activation or overexpression of EGFR has been extensively associated with the onset and progression of various malignancies, including lung, breast, and colorectal cancers. Consequently, EGFR has emerged as a validated molecular target for the design of novel anticancer therapeutics. Sulfonyl hydrazone derivatives constitute a versatile class of organic compounds exhibiting a wide spectrum of biological activities, such as antimicrobial, anti-inflammatory, and anticancer effects. Their structural flexibility, presence of electron-donating and withdrawing substituents, and ability to form stable interactions with biological macromolecules make them promising scaffolds for the development of potent EGFR inhibitors with improved pharmacological profiles. To synthesize and comprehensively evaluate the structural, electronic, optical, and biological properties of a novel sulfonyl hydrazone derivative, N′-([1,1′-biphenyl]-4-ylmethylene)-4-methylbenzenesulfonohydrazide (BMBSH), as a potential EGFR inhibitor. BMBSH was synthesized via condensation of 4-methylbenzenesulfonohydrazide with [1,1′-biphenyl]-4-carbaldehyde using H₂SO₄ as a catalyst. The compound was characterized using FT-IR, ¹H NMR, and ¹ ³C NMR. Computational studies included DFT optimization, MEP and Mulliken analyses, molecular docking, 100 ns molecular dynamics (MD) simulation, and ADMET profiling. Spectroscopic data confirmed the formation of the hydrazone linkage and the imine (C N) bond. DFT results (HOMO–LUMO gap 4.215 eV) indicated strong electronic stability and close agreement with experimental data. BMBSH showed high nonlinear optical activity (β₀ = 2.939 × 10⁻³⁰ esu). Docking and MD studies demonstrated stable EGFR binding through hydrogen bonds and π–π interactions, with better stability than doxorubicin. ADMET analysis showed excellent intestinal absorption (92.86 %), blood–brain barrier penetration, and favorable bioavailability (0.55). BMBSH is a structurally stable, electronically robust, and pharmacologically promising EGFR inhibitor with strong binding affinity, superior stability, and good drug-like properties. These results highlight its potential as a lead compound for future anticancer drug design integrating synthetic and computational approaches. • Synthesis of novel hydrazone derivatives confirmed by FT-IR and NMR spectral techniques. • Investigation of electronic properties through DFT-based analysis. • Molecular docking and Dynamics simulation analysis to evaluate the inhibitory potential of the synthesized compound. • ADMET analysis was examined.
In-Silico Molecular Interaction and Pharmacokinetic Evaluation of Remimazolam and Major Intravenous Anesthetics Targeting GABAA Receptors Texila International Journal of Public Health, 2024 This study investigates the molecular interactions and pharmacokinetic properties of five intravenous anaesthetics Remimazolam, Midazolam, Propofol, Thiopental, and Etomidate with the -Aminobutyric acid type A (GABAA) receptor, a key mediator of inhibitory neurotransmission in the central nervous system.Using molecular docking analysis, we evaluated the binding affinities of these drugs to the GABAA neurotransmitter receptor.Remimazolam emerged as a promising candidate with a docking score of -6.9 kcal/mol, demonstrating strong and stable interactions with critical receptor residues such as THR96 and GLN65.Although Midazolam exhibited a slightly superior docking score of -7.1 kcal/mol, Remimazolam's pharmacokinetic profile offers distinct advantages, including rapid onset, short duration of action, and a favourable safety profile with minimal risk of hepatotoxicity and skin sensitization.In comparison, Propofol, Thiopental, and Etomidate showed weaker binding affinities and raised safety concerns.These findings suggest that Remimazolam is a competitive and safer alternative to existing intravenous anaesthetics, particularly in outpatient settings and procedures requiring efficient anaesthetic management.This study contributes valuable insights into the clinical application of Remimazolam, reinforcing its potential as an effective choice in the realm of intravenous anaesthesia.
Control of Multidrug-Resistant Hospitalized Pathogenic Bacteria Using the Secondary Metabolites of Calotropis procera and In-silico Analysis of Bacterial Virulent Proteins Ramakrishnan Jaganathan, Vuppuluri Vishnuvanditha, Thangaswamy Selvankumar Texila International Journal of Public Health, 2024 This study explores the multidrug-resistant pattern of hospitalized pathogens and their pharmacological impact against the secondary metabolites isolated from Calotropis procera, for its medicinal properties. Moreover, this study implies that comprehensive analysis, including isolation of multidrug-resistant hospitalized bacterial species and extraction and characterization of secondary metabolites by GC-MS from Calotropis procera, molecular docking, ADMET profiling, and, was conducted to evaluate the therapeutic potential of these compounds. The multidrug-resistant Klebsiella pneumonia, Salmonella typhi, and Pseudomonas aeruginosa were isolated and they also showed sensitivity against C. procera leaf extract. GC-MS reveals the key volatile compounds, including oleic acid, and the molecular docking with the proteasome (PDB ID: 5JXG) identified 5-Methyl-2-phenylindolizine as the most promising compound due to its high binding affinity (-6.7 kcal/mol), with 2,6-Dimethylphenol, 3,5-Dimethylaniline, and Ethyl Heptanoate showing progressively lower affinities. Interaction analysis highlighted the importance of PRO266, TRP531, GLU271, and ARG490 residues. ADMET profiling revealed that 2,6-dimethylphenol and 3,5-Dimethylaniline have favorable absorption and minimal CYP interactions, while 5-methyl-2-phenylindolizine demonstrated excellent absorption and BBB permeability. Additionally, the study found that C. procera metabolites could target furin, a proprotein convertase involved in bacterial virulence, offering a novel approach to combat multidrug-resistant bacterial infections. These findings underscore the potential of Calotropis procera metabolites as effective therapeutic agents and active against multidrug-resistant bacterial species.
Distinguishing between Emergence Delirium and Pain in Early PostOperative Period among Paediatric Patients: A Prospective Observational Study Texila International Journal of Public Health, 2024 Emergence delirium (ED) and postoperative pain are common and significant concerns in paediatric anaesthesia.Both conditions can occur early in the postoperative period and are challenging to distinguish due to overlapping clinical presentations.ED is characterized by confusion, agitation, and disorientation after anaesthesia, often leading to distress in the child and anxiety among caregivers.Postoperative pain can similarly present with agitation and crying, making differentiation critical for effective management.This study aimed to prospectively observe paediatric patients to identify distinguishing characteristics between ED and pain, thereby improving postoperative care and reducing misdiagnosis.This prospective observational study included 100 paediatric patients aged 2 to 6 years.All participants were ASA physical status 1 or 2 and underwent elective surgeries requiring general anaesthesia.Postoperative behaviour was assessed using the PAED score for ED and the FLACC scale for pain.Two trained observers, blinded to the study hypothesis, evaluated the children at multiple time points during and after surgery.The primary outcomes were the incidence of ED and pain, and the relationship between sevoflurane exposure time and these outcomes.The majority of patients (89.375%) exhibited normal postoperative behaviour, while 10.5% experienced ED, and 3.75% experienced pain without ED.A smaller subset (3.5%) experienced both ED and pain.Patients with sevoflurane exposure greater than 100 minutes had a significantly higher risk of ED, with a risk ratio of 4.5 compared to those with less exposure.ED was most prevalent at awakening and rapidly decreased, while pain became more prominent later in the recovery period.While most paediatric patients recover from anaesthesia without issues, a notable group remains at risk for ED, especially with longer sevoflurane exposure.
Fluorescence capturing behaviour of cyanobacterial resilience: Insights into UV-exposed ecosystems and its environmental applications Prathima R., Kanthesh M Basalingappa, Sai Kavya D., Arjun K. R., Girish Kanavi K., Suresh J., Karthikeyan Murugesan, Anjuna Radhakrishnan, Deepa Kandaswamy, Bedanta Roy, Selvankumar Thangaswamy, Bharath Selvaraj, Jaganathan R, Maghimaa M Luminescence, 2024 Cyanobacteria are resilient microorganisms and thrive in environments exposed to UV radiation, ranging from ocean surfaces to scorching hot springs and dry expanses. ‘Cyanobacterial Resilience’ refers to their ability to withstand UV radiation, revealing intricate genomic secrets and adaptive mechanisms ensuring survival. These mechanisms include metabolic adaptations, robust DNA repair systems and UV‐protective compounds such as Scytonemin and Mycosporine, vital for shielding against UV radiation survival. Cyanobacteria are crucial pioneers in UV‐exposed ecosystems, highlighting their resilience and adaptability. Some cyanobacteria exhibit luminescence, emitting blue‐green light due to phycobiliproteins, while bioluminescence in cyanobacteria, if it occurs, involves different compounds rather than luciferins and luciferase enzymes. This luminescence holds promise for various biotechnological applications, such as biosensors, imaging probes and carbon sequestration, for participating in photocatalytic processes for water purification and CO2 conversion, and contributes to solar simulation studies to advance photosynthesis and renewable energy technologies. The versatile applications of these materials highlight their ecological importance and potential in addressing global challenges. In conclusion, ‘Cyanobacterial Resilience’ highlights the remarkable adaptation strategies of cyanobacteria in UV‐exposed environments. It emphasises their role as pioneers and innovators in biological and technological domains, providing insights into their enduring impact on ecosystems and scientific advancement.
Synthesis, DFT, in-silico molecular docking, molecular dynamic simulation and ADMET studies of (Z)-2,6-bis(4-bromophenyl)-3,3-dimethyl-4-(2-(2,4,6-trichlorophenyl) hydrazono) piperidine derivatives against the SARS-CoV-2 main-protease Solo Lorin, Rajaraman Dhanakotti, Sonadevi Selvam, Ramakrishnan Jaganathan, Poomani Kumaradhas, Karuppiah Nagaraj, Raja Kaliyaperumal Zeitschrift Fur Physikalische Chemie, 2024 Nowadays, over 200 countries face a wellbeing emergency because of epidemiological disease COVID-19 caused by the SARS-CoV-2 virus. It will cause a very high effect on the world economy and the worldwide health sector. The present work is an investigation of the newly synthesized (Z)-2,6-bis(4-bromophenyl)-3,3-dimethyl-4-(2-(2,4,6-trichlorophenyl) hydrazono) piperidine (BBDTHP) molecule inhibitory potential against important protein targets of SARS-CoV-2 using computational approaches. For the title compound BBDTHP, spectroscopic characterization like FT-IR, 1H-NMR, 13C-NMR, 1H–1H COSY and 1H–13C COSY spectrum were carried out. The geometry of the compound had been optimized by the DFT method and its results were compared with the X-ray diffraction data. The calculated energies for the Highest occupied molecular orbital (HOMO) and the Lowest unoccupied molecular orbital (LUMO) showed the stability and reactivity of the title compound. The molecular electrostatic potential (MEP) picture was drawn using the same level of theory to visualize the chemical reactivity and charge distribution on the molecule. Molecular docking study performed for the synthesized compound revealed an efficient interaction with the COVID-19 protease and resulted in good activities. We hope the present study would help workers in the field to develop potential vaccines and therapeutics against the novel coronavirus. Virtual ADME studies were carried out as well and a relationship between biological, electronic and physicochemical qualifications of the target compound was determined. Toxicity prediction by computational technique for the title compound was also carried out. From the molecular dynamic simulations study, we confirmed hydrogen bonding interactions and stability of the molecule.
Binding properties of selective inhibitors of P323L mutated RdRp of SARS-CoV-2: a combined molecular screening, docking and dynamics simulation study Archana Chinnamadhu, Jaganathan Ramakrishnan, Suganya Suresh, Kumaradhas Poomani Journal of Biomolecular Structure and Dynamics, 2024 Since 2019 the SARS-CoV-2 and its variants caused COVID-19, such incidents brought the world in pandemic situation. This happened due to furious mutations in SARS-CoV-2, in which some variants had high transmissibility and infective, this led the virus emerged as virulent and worsened the COVID-19 situation. Among the variants, P323L is one of the important mutants of RdRp in SARS-CoV-2. To inhibit the erroneous function of this mutated RdRp, we have screened 943 molecules against the P323L mutated RdRp with the criteria that the molecules with 90% similar to the structure of remdesivir (control drug) resulted nine molecules. Further, these molecules were evaluated by induced fit docking (IFD) identified two molecules (M2 & M4) which are forming strong intermolecular interactions with the key residues of mutated RdRp and has high binding affinity. Docking score of the M2 and M4 molecules with mutated RdRp are −9.24 and −11.87 kcal/mol, respectively. Further, to understand the intermolecular interactions, conformational stability, the molecular dynamics simulation and binding free energy calculations were performed. The binding free energy values of M2 and M4 molecules with the P323L mutated RdRp complexes are −81.60 and −83.07 kcal/mol, respectively. The results of this in silico study confirm that M4 is a potential molecule; hence, it may be considered as the potential inhibitor of P323L mutated RdRp to treat COVID-19 after clinical investigation. Communicated by Ramaswamy H. Sarma
Tetradentate Zn (II) Schiff base complexes as nucleic acids-targeted antimicrobial agents: experimental and theoretical studies S Michael, P Jeyaraman, KA Kumar, N Raman, R Jaganathan, ... Inorganic Chemistry Communications, 116753 , 2026 2026
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Identification of Therapeutic Targets and Potential Phytochemicals for UTI Treatment from Myristica fragrans through CADD AK Biju, J Ramakrishnan, M Alagumuthu Computational Biology and Chemistry, 108820 , 2025 2025
N′-([1, 1′-Biphenyl]-4-ylmethylene)-4-methylbenzenesulfonohydrazide as a potential EGFR inhibitor: ADMET, docking, dynamics, and DFT studies D Rajaraman, S Sonadevi, A Dhandapani, K Nagaraj, R Jaganathan Letters in Drug Design & Discovery, 100199 , 2025 2025
CuO@ CdO/MgO Nanocomposites: Composition‐Driven Photocatalysis, Energy Storage, and Biocompatibility R Kaliyaperumal, S Suresh, D Rajaraman, M Shah, JBA Wahid, ... Chemical Engineering & Technology 48 (12), e70142 , 2025 2025 Citations: 2
Synthesis, spectroscopic, quantum chemical investigation and in-silico studies of N'-((1H-indol-3-yl) methylene)-4-methylbenzenesulfonohydrazide as potential SARS-CoV-2 inhibitors D Rajaraman, S Sonadevi, A Dhandapani, R Jaganathan, K Nagaraj, ... Journal of Molecular Structure, 144196 , 2025 2025 Citations: 2
Distinguishing between Emergence Delirium and Pain in Early Post-Operative Period among Paediatric Patients: A Prospective Observational Study HN Rajkumaran K, Anand S, Mumtaz Begum, Jaganathan Ramakrishnan Texila International Journal of Public Health, Art032 , 2024 2024
Control of Multidrug-Resistant Hospitalized Pathogenic Bacteria Using the Secondary Metabolites of Calotropis procera and In-silico Analysis of Bacterial Virulent Proteins R Jaganathan, T Selvankumar, V Vishnuvanditha Texila International Journal of Public Health, Art036 , 2024 2024 Citations: 11
In-Silico Molecular Interaction and Pharmacokinetic Evaluation of Remimazolam and Major Intravenous Anesthetics Targeting GABAA Receptors J Ramakrishnan, M Jothi, T Thangaraju Texila International Journal of Public Health, Art011 , 2024 2024 Citations: 1
Fluorescence capturing behaviour of cyanobacterial resilience: Insights into UV-exposed ecosystems and its environmental applications R Prathima, KM Basalingappa, KR Arjun, G Kanavi, J Suresh, ... Luminescence: the journal of biological and chemical luminescence 39 (9), e4898 , 2024 2024 Citations: 8
Structural insights into Furin enzyme inhibition to block SARS-CoV-2 spike protein cleavage: an in-silico approach R Jaganathan, P Kumaradhas 3 Biotech 14 (9), 213 , 2024 2024 Citations: 8
Synthesis, quantum chemical studies, molecular docking, molecular dynamics simulation and ADMET studies on 2-(2, 3-dihydrobenzo [b][1, 4] dioxin-6-yl)-1, 4, 5-triphenyl-1 H … S Lorin, D Rajaraman, S Sonadevi, R Jaganathan, P Kumaradhas, ... Molecular Physics 122 (12), e2295427 , 2024 2024 Citations: 5
Binding properties of selective inhibitors of P323L mutated RdRp of SARS-CoV-2: a combined molecular screening, docking and dynamics simulation study A Chinnamadhu, J Ramakrishnan, S Suresh, K Poomani Journal of Biomolecular Structure and Dynamics 42 (8), 4283-4296 , 2024 2024 Citations: 2
Synthesis, DFT, in-silico molecular docking, molecular dynamic simulation and ADMET studies of (Z)-2,6-bis(4-bromophenyl)-3,3-dimethyl-4-(2-(2,4,6 … S Lorin, R Dhanakotti, S Selvam, R Jaganathan, P Kumaradhas, ... Zeitschrift für Physikalische Chemie 238 (4), 729-762 , 2024 2024 Citations: 10
Lawsonia inermis flower aqueous extract expressed better anti-alpha-glucosidase and anti-acetylcholinesterase activity and their molecular dynamics I Shahanaj, J Ramakrishnan, K Poomani, N Devarajan Journal of Biomolecular Structure and Dynamics 41 (23), 13752-13765 , 2023 2023 Citations: 4
Dynamics and binding affinity of nucleoside and non-nucleoside inhibitors with RdRp of SARS-CoV-2: a molecular screening, docking, and molecular dynamics simulation study A Chinnamadhu, J Ramakrishnan, S Suresh, P Ramadurai, K Poomani Journal of Biomolecular Structure and Dynamics 41 (20), 10396-10410 , 2023 2023 Citations: 5
Phytochemical profiling, human insulin stability and alpha glucosidase inhibition of Gymnema latifolium leaves aqueous extract: Exploring through experimental and in silico … S Ismail, TI Chandel, J Ramakrishnan, RH Khan, K Poomani, ... Computational Biology and Chemistry 107, 107964 , 2023 2023 Citations: 9
N'-(3, 4-dimethoxybenzylidene)-4-methylbenzenesulfonohydrazide derivatives: Synthesis, quantum chemical method, in silico ADMET, molecular docking and molecular dynamic simulations S Lorin, LA Anthony, R Jaganathan, P Kumaradhas, D Rajaraman, K Raja Journal of Molecular Structure 1291, 135933 , 2023 2023 Citations: 9
Probing the binding nature and stability of highly transmissible mutated variant alpha to omicron of SARS‐CoV‐2 RBD with ACE2 via molecular dynamics simulation J Ramakrishnan, A Chinnamadhu, S Suresh, K Poomani Journal of Cellular Biochemistry 124 (8), 1115-1134 , 2023 2023
Binding mechanism of anacardic acid, carnosol and garcinol with PCAF: A comprehensive study using molecular docking and molecular dynamics simulations and binding free energy … R Jaganathan, P Kumaradhas Journal of Cellular Biochemistry 124 (5), 731-742 , 2023 2023 Citations: 13
MOST CITED SCHOLAR PUBLICATIONS
Gelatin/polyvinyl alcohol loaded magnesium hydroxide nanocomposite attenuates neurotoxicity and oxidative stress in Alzheimer's disease induced rats M Rajkumar, K Vimala, DD Tamiliniyan, R Thangaraj, R Jaganathan, ... International Journal of Biological Macromolecules 222, 2122-2143 , 2022 2022 Citations: 28
Synthesis, crystal structure, Hirshfeld surface analysis, DFT, molecular docking and molecular dynamic simulation studies of (E)-2, 6-bis (4-chlorophenyl)-3-methyl-4-(2-(2, 4 … LA Anthony, D Rajaraman, G Sundararajan, M Suresh, P Nethaji, ... Journal of Molecular Structure 1266, 133483 , 2022 2022 Citations: 24
Strong binding of leupeptin with TMPRSS2 protease may be an alternative to camostat and nafamostat for SARS-CoV-2 repurposed drug: Evaluation from molecular docking and … J Ramakrishnan, S Kandasamy, A Iruthayaraj, S Magudeeswaran, ... Applied biochemistry and biotechnology 193 (6), 1909-1923 , 2021 2021 Citations: 16
Halogen-based 17β-HSD1 inhibitors: insights from DFT, docking, and molecular dynamics simulation studies A Kulandaisamy, M Panneerselvam, RV Solomon, M Jaccob, ... Molecules 27 (12), 3962 , 2022 2022 Citations: 14
Binding mechanism of anacardic acid, carnosol and garcinol with PCAF: A comprehensive study using molecular docking and molecular dynamics simulations and binding free energy … R Jaganathan, P Kumaradhas Journal of Cellular Biochemistry 124 (5), 731-742 , 2023 2023 Citations: 13
Control of Multidrug-Resistant Hospitalized Pathogenic Bacteria Using the Secondary Metabolites of Calotropis procera and In-silico Analysis of Bacterial Virulent Proteins R Jaganathan, T Selvankumar, V Vishnuvanditha Texila International Journal of Public Health, Art036 , 2024 2024 Citations: 11
Synthesis, DFT, in-silico molecular docking, molecular dynamic simulation and ADMET studies of (Z)-2,6-bis(4-bromophenyl)-3,3-dimethyl-4-(2-(2,4,6 … S Lorin, R Dhanakotti, S Selvam, R Jaganathan, P Kumaradhas, ... Zeitschrift für Physikalische Chemie 238 (4), 729-762 , 2024 2024 Citations: 10
Phytochemical profiling, human insulin stability and alpha glucosidase inhibition of Gymnema latifolium leaves aqueous extract: Exploring through experimental and in silico … S Ismail, TI Chandel, J Ramakrishnan, RH Khan, K Poomani, ... Computational Biology and Chemistry 107, 107964 , 2023 2023 Citations: 9
N'-(3, 4-dimethoxybenzylidene)-4-methylbenzenesulfonohydrazide derivatives: Synthesis, quantum chemical method, in silico ADMET, molecular docking and molecular dynamic simulations S Lorin, LA Anthony, R Jaganathan, P Kumaradhas, D Rajaraman, K Raja Journal of Molecular Structure 1291, 135933 , 2023 2023 Citations: 9
Fluorescence capturing behaviour of cyanobacterial resilience: Insights into UV-exposed ecosystems and its environmental applications R Prathima, KM Basalingappa, KR Arjun, G Kanavi, J Suresh, ... Luminescence: the journal of biological and chemical luminescence 39 (9), e4898 , 2024 2024 Citations: 8
Structural insights into Furin enzyme inhibition to block SARS-CoV-2 spike protein cleavage: an in-silico approach R Jaganathan, P Kumaradhas 3 Biotech 14 (9), 213 , 2024 2024 Citations: 8
Salt formation, hydrogen-bonding patterns and supramolecular architectures of acridine with salicylic and hippuric acid molecules S Suganya, K Saravanan, R Jaganathan, P Kumaradhas Crystal Structure Communications 77 (12), 790-799 , 2021 2021 Citations: 8
Insights on structure and interactions of 2-amino-4-methoxy-6-methylpyrimidinium salts with 4-aminosalicylate and 5-chlorosalicylate: a combined experimental and theoretical … S Suresh, S Kandasamy, H Balasubramanian, J Ramakrishnan, ... Acta Crystallographica Section C: Structural Chemistry 78 (3), 181-191 , 2022 2022 Citations: 6
Synthesis, quantum chemical studies, molecular docking, molecular dynamics simulation and ADMET studies on 2-(2, 3-dihydrobenzo [b][1, 4] dioxin-6-yl)-1, 4, 5-triphenyl-1 H … S Lorin, D Rajaraman, S Sonadevi, R Jaganathan, P Kumaradhas, ... Molecular Physics 122 (12), e2295427 , 2024 2024 Citations: 5
Dynamics and binding affinity of nucleoside and non-nucleoside inhibitors with RdRp of SARS-CoV-2: a molecular screening, docking, and molecular dynamics simulation study A Chinnamadhu, J Ramakrishnan, S Suresh, P Ramadurai, K Poomani Journal of Biomolecular Structure and Dynamics 41 (20), 10396-10410 , 2023 2023 Citations: 5
Lawsonia inermis flower aqueous extract expressed better anti-alpha-glucosidase and anti-acetylcholinesterase activity and their molecular dynamics I Shahanaj, J Ramakrishnan, K Poomani, N Devarajan Journal of Biomolecular Structure and Dynamics 41 (23), 13752-13765 , 2023 2023 Citations: 4
Investigation of intermolecular interactions and binding mechanism of PU139 and PU141 molecules with p300 HAT enzyme via molecular docking, molecular dynamics simulations and … J Ramakrishnan, S Magudeeswaran, S Suresh, K Poomani Journal of Biomolecular Structure and Dynamics 41 (4), 1351-1365 , 2022 2022 Citations: 3
CuO@ CdO/MgO Nanocomposites: Composition‐Driven Photocatalysis, Energy Storage, and Biocompatibility R Kaliyaperumal, S Suresh, D Rajaraman, M Shah, JBA Wahid, ... Chemical Engineering & Technology 48 (12), e70142 , 2025 2025 Citations: 2
Synthesis, spectroscopic, quantum chemical investigation and in-silico studies of N'-((1H-indol-3-yl) methylene)-4-methylbenzenesulfonohydrazide as potential SARS-CoV-2 inhibitors D Rajaraman, S Sonadevi, A Dhandapani, R Jaganathan, K Nagaraj, ... Journal of Molecular Structure, 144196 , 2025 2025 Citations: 2
Binding properties of selective inhibitors of P323L mutated RdRp of SARS-CoV-2: a combined molecular screening, docking and dynamics simulation study A Chinnamadhu, J Ramakrishnan, S Suresh, K Poomani Journal of Biomolecular Structure and Dynamics 42 (8), 4283-4296 , 2024 2024 Citations: 2
