Deciphering the groove-binding mode of dolutegravir with salmon sperm DNA through spectroscopic and molecular modelling approaches Eman Yosrey, Mohammad A. Elmorsy, Heba Elmansi, Shereen Shalan, Jenny Jeehan Nasr Scientific Reports, 2026 Understanding how small molecules interact with DNA opens new avenues for designing smarter, more selective therapies. These studies not only shed light on off-target effects that could cause side effects or influence treatment outcomes but also help predict a drug’s genotoxic potential, aiding long-term safety assessments. Dolutegravir (DGV) serves as a second-generation integrase inhibitor used as a first-line antiretroviral therapy for managing human immunodeficiency virus (HIV) infection. Recent studies have positioned DGV as a prospective lead compound for repositioning antiretrovirals as cancer treatments. Building on this perspective, the introduced protocol presents a detailed approach to exploring DGV’s genomic interactions using salmon sperm DNA (SS-DNA) as a reliable genomic surrogate, employing various biophysical methods, including spectroscopic analysis, viscosity profiling, ionic strength experiments, and molecular docking. UV-Visible results indicate that DGV binds to DNA grooves with a binding constant of 10 3 M⁻¹, as determined by the modified Benesi–Hildebrand equation. Fluorescent displacement assays with ethidium bromide and rhodamine B confirm the groove interaction mode with SS-DNA. Potassium iodide quenching of DGV yielded comparable quenching constants of 24.99 and 23.61 M⁻¹ in the presence and absence of DNA, respectively, giving a confirmatory sign for groove binding interaction. A constant viscosity profile after the addition of DGV provides strong evidence of the groove binding mechanism, while ionic strength assays ruled out any significant electrostatic contribution. In silico molecular docking further shows DGV’s preference for GC-rich regions of SS-DNA. Thermodynamic measurements taken at various temperatures indicate that the interaction is spontaneous (∆G° = -15.0 to -25.4 kJ mol − 1 ) and primarily driven by hydrogen bonds and van der Waals forces (∆H° = -198.51 kJ mol − 1 and ∆S° = -573.33 J mol − 1 K − 1 ). Overall, this work provides a foundational framework and a pioneering step for future clinical and pharmacological research, as well as genome integrity assessments, with the ultimate goal of developing DNA-targeted drugs with higher selectivity and effectiveness.
A Green Probe-Free Spectrofluorimetric Platform for Trace Detection of Organophosphate Pesticide in Water Leveraging Molecular Recognition and In Silico Simulation, With Integrated Tricolor and Sustainability Assessment Lateefa A. Al‐Khateeb, Rania El‐Shaheny, Mahmoud El‐Maghrabey, Mohammad A. Elmorsy, Heba M. Hashem Luminescence, 2026 A new green spectrofluorimetric method was created for the detection of the organophosphate pesticide chlorpyrifos (CPS) in water with great sensitivity. The probe‐free approach leverages the direct formation of a host–guest inclusion complex with β‐cyclodextrin (β‐CD) to greatly improve the native fluorescence of CPS. This strategy eliminates the need for toxic reagents or derivatization steps. The complex had a 1:1 stoichiometry and a high binding constant of 2.6 × 10 3 L/mol. Molecular docking showed a free energy of −6.024 kcal/mol, stabilized by hydrogen bonds and hydrophobic interactions. The method showed high sensitivity (LOD = 0.07 μM) over a wide linear range (0.15–5.4 μM, r 2 = 0.9994) and high accuracy (97%–102% recovery) in tap, river, and irrigation water samples. Using a tri‐color assessment protocol, we carefully tested how green, practical, and sustainable the method was. It got great scores for its greenness (AGREE = 0.78), practicality (BAGI = 70), and analytical performance (RAPI = 85). A thorough comparison with other methods using the Need, Quality, and Sustainability (NQS) index and AGREE scoring showed that this supramolecular strategy offers a strong balance of practical usefulness, analytical quality, and environmental friendliness.
Targeting TXNIP With Saroglitazar Mitigates Acute Hepatic Injury in Rats Challenged With Thioacetamide: A Multistep Computational and Experimental Approach Fatma Elnaghy, Sameh Saber, Eman M. Abd El‐Kader, Mohammad A. Elmorsy, George S. G. Shehatou Archiv Der Pharmazie, 2025 Acute hepatic injury (AHI) is a sudden onset of hepatic inflammation, a key contributor to the progression of diabetes and other disorders. Diabetes mellitus also increases the risk of liver illnesses associated with inflammatory disorders. According to recent studies, Saroglitazar (SAR), originally developed for the treatment of hyperglycemia and dyslipidemia, has also demonstrated notable anti‐inflammatory properties. In our search for a prime therapeutic approach for inflammatory liver disorders in diabetic patients, we investigated the effects of SAR on thioacetamide (TAA)‐induced AHI in rats. In order to investigate possible interactions between SAR and thioredoxin‐interacting protein (TXNIP), this research utilized a multistep methodology that included prediction of computational targets, network analysis, molecular docking, and experimental verification. Findings revealed the anti‐inflammatory potential of SAR, presumably ascribed to its inhibition of the NLRP3 signaling pathway by inhibiting TXNIP, an NLRP3 inflammasome upstream regulator. Furthermore, SAR inhibited the priming signal brought on by NFκB stimulation and the succeeding inflammasome components, cleaved caspase‐1, GSDMD, IL‐1β, and IL‐18. As a result, SAR demonstrated anti‐pyroptotic properties in the injured liver. Moreover, SAR exhibited potential antiapoptotic effects, as indicated by decreased Bax levels, decreased tissue expression of cleaved caspase‐3, and increased BCL2 levels. Improvements in liver function, oxidative stress markers, liver histology, and the liver weight‐to‐body weight ratio all supported these findings. In conclusion, SAR demonstrates potential as a preventive treatment for inflammatory liver disorders. To render these preclinical findings into efficient techniques for enhancing hepatic function, more research is required, particularly in the context of diabetes.
Renal Ischemia/Reperfusion Mitigation via Geraniol: The Role of Nrf-2/HO-1/NQO-1 and TLR2,4/MYD88/NFκB Pathway Maged E. Mohamed, Mohammad A. Elmorsy, Nancy S. Younis Antioxidants, 2022 Background: Renal ischemia/reperfusion injury is a clinically recurrent event during kidney transplantation. Geraniol is a natural monoterpene essential oil component. This study aimed to inspect geraniol’s reno-protective actions against renal I/R injury with further analysis of embedded mechanisms of action through scrutinizing the Nrf-2/HO-1/NQO-1 and TLR2,4/MYD88/NFκB signaling pathways. Methods: Wistar male rats were randomized into five groups: Sham, Sham + geraniol, Renal I/R, and two Renal I/R + geraniol groups representing two doses of geraniol (100 and 200 mg/kg) for 14 days before the renal I/R. Renal I/R was surgically induced by occluding both left and right renal pedicles for 45 min, followed by reperfusion for 24 h. A docking study was performed to anticipate the expected affinity of geraniol towards three protein targets: hTLR4/MD2, hTLR2, and hNrf2/Keap1. Results: Renal I/R rats experienced severely compromised renal functions, histological alteration, oxidative stress status, escalated Nrf-2/HO-1/NQO-1, and amplified TLR2,4/MYD88/NFκB. Geraniol administration ameliorated renal function, alleviated histological changes, and enhanced Nrf-2/HO-1/NQO-1 with a subsequent intensification of antioxidant enzyme activities. Geraniol declined TLR2,4/MYD88/NFκB with subsequent TNF-α, IFN-γ, MCP-1 drop, Bax, caspase-3, and caspase-9 reduction IL-10 and Bcl-2 augmentation. Geraniol exhibited good fitting in the binding sites of the three in silico examined targets. Conclusions: Geraniol might protect against renal I/R via the inhibition of the TLR2,4/MYD88/NFκB pathway, mediating anti-inflammation and activation of the Nrf2 pathway, intervening in antioxidative activities.
Vanillin attenuates thioacetamide-induced renal assault by direct and indirect mediation of the TGFβ, ERK and Smad signalling pathways in rats Heba A. Metwaly, Abdulrahman M. El‐Eraky, Eman E. Ibrahim, Khaled K. Kandil, Mohamed A. El‐Sayed, et al. Cell Biochemistry and Function, 2022 Inflammation and fibrosis are two pathological features of chronic kidney disease (CKD). Renal fibrosis is considered to be one of the most important conditions, as it may be the result of excessive extracellular matrix protein production and deposition, or prolonged exposure to nephrotoxic substances or drugs. Unfortunately, no suitable therapies or medications are currently available to prevent renal fibrosis. We conducted this study for the evaluation of the protective potential of vanillin by reversing TAA (250 mg/kg TAA for 6 weeks) induced renal injury in rats. The concentrations of the proteins tumour necrosis factor alpha (TNFα), interleukin‐6 (IL‐6), extracellular signal regulated kinase 1/2 (Erk1/2), and transforming growth factor beta‐1 (TGF‐β1) in kidney tissues were assessed using ELISA. Kidney Injury Molecule‐1 (KIM‐1) and mothers against decapentaplegic homologue 2, 3 (SMAD 2, 3) expressions were evaluated using real time PCR. We also estimated the expression of α‐smooth muscle actin (α‐SMA) using immunohistochemistry. Treatment with vanillin (100 mg/kg) significantly ameliorated kidney Injury and improved the kidney function. Vanillin treatment also significantly decreased the malondialdehyde (MDA) content, and elevated glutathione peroxidase (GPx) and catalase (CAT) activities in kidney tissues. Vanillin also reduced α‐SMA renal expression and TNFα, IL‐6, TGF‐β1, and Erk1/2 renal levels. Vanillin significantly decreased the expression of the genes encoding KIM‐1 and SMAD 2, 3 and ameliorated histological abnormalities in kidney architecture. Our molecular docking findings showed that vanillin has a good binding mode inside TGF‐β type I receptors (ALK5) biding site.
Deciphering the groove-binding mode of dolutegravir with salmon sperm DNA through spectroscopic and molecular modelling approaches E Yosrey, MA Elmorsy, H Elmansi, S Shalan, JJ Nasr Scientific Reports 16 (1), 9092 , 2026 2026 Citations: 1
Developing an Automated Tool for Psychometric Evaluation and Exam Quality Indexing of Multiple-Choice Questions (MCQs): Phase I Study MA Elmorsy, D El Morsi Journal of Psychometric Research 4 (1), 26-37 , 2026 2026
Targeting TXNIP With Saroglitazar Mitigates Acute Hepatic Injury in Rats Challenged With Thioacetamide: A Multistep Computational and Experimental Approach F Elnaghy, S Saber, EM Abd El‐Kader, MA Elmorsy, GSG Shehatou Archiv der Pharmazie 358 (12), e70179 , 2025 2025
Adamantane-linked 1, 2, 4-triazoles: Crystal structures, in vitro antimicrobial and anti-proliferative activities, and molecular docking analysis AS Abdelrazeq, HA Ghabbour, O Blacque, MA Elmorsy, S Thamotharan, ... Structural Chemistry, 1-16 , 2025 2025
Design, Synthesis and Molecular Docking Study of Novel 1, 3, 5-Triazine and 2-Phenylquinazoline Derivatives as Promising Anticancer Agents MM Abdel-Karim, MA Elmorsy, KB Selim, HM Eisa Polycyclic Aromatic Compounds 45 (7), 1235-1269 , 2025 2025 Citations: 1
Dendogram_Generator: A light-weight windows application to support researchers in generating customizable dendrograms MA Elmorsy https://doi.org/10.5281/zenodo.15769051 , 2025 2025
Binding interaction between soy protein nanogel and red raspberry anthocyanin in acidic media: Spectroscopic characterization and molecular docking analysis M Mansour, MA Elmorsy, A Elkhedir, T Wu, X Xiaoyun Journal of Molecular Structure 1305, 137681 , 2024 2024 Citations: 14
Chloroquine suppresses proliferation, survival and migration of metastatic MDA-MB-231 breast cancer cells MEA Nadeen S. Sultan, Mai A. El-Dein, Mohammad A. Elmorsy Journal of Environmental Sciences, Mansoura University 53 (1) , 2024 2024 Citations: 1
Renal ischemia/reperfusion mitigation via geraniol: the role of Nrf-2/HO-1/NQO-1 and TLR2, 4/MYD88/NFκB pathway ME Mohamed, MA Elmorsy, NS Younis Antioxidants 11 (8), 1568 , 2022 2022 Citations: 25
Vanillin attenuates thioacetamide‐induced renal assault by direct and indirect mediation of the TGFβ, ERK and Smad signalling pathways in rats HA Metwaly, AM El‐Eraky, EE Ibrahim, KK Kandil, MA El‐Sayed, ... Cell Biochemistry and Function , 2022 2022 Citations: 15
Docking Studies on Some Synthesized 5 H-Chromeno [4, 3-b] Pyridin-5-One Derivatives for Breast Cancer GE Abd El Ghani, MA Elmorsy, ME Ibrahim Polycyclic Aromatic Compounds 43 (2), 1861-1870 , 2022 2022 Citations: 6
Intermolecular Interactions of Saxagliptin and Vildagliptin with Human Serum Albumin S BARGHASH, S ABD EL-RAZEQ, H ELMANSI, MA ELMORSY, F BELAL ZURNAL PRIKLADNOJ SPEKTROSKOPII Учредители: Институт физики им. БИ Степанова … , 2022 2022 Citations: 4
Intermolecular interactions of saxagliptin and vildagliptin with human serum albumin S Barghash, S Abd El-Razeq, H Elmansi, MA Elmorsy, F Belal Zhurnal Prikladnoii Spektroskopii 88 (6), 974 , 2021 2021
Homology modelling, molecular dynamics simulation and Docking evaluation of β-tubulin of Schistosoma mansoni F El-Shehabi, B Mansour, WA Bayoumi, SA El Bialy, MA Elmorsy, ... Biophysical Chemistry 278, 106660 , 2021 2021 Citations: 5
In silico screening of potent inhibitors against COVID-19 key targets from a library of FDA-approved drugs MA Elmorsy, AM El-Baz, NH Mohamed, R Almeer, MM Abdel-Daim, ... Environmental science and pollution research international , 2021 2021 Citations: 18
Taurine ameliorates thioacetamide induced liver fibrosis in rats via modulation of toll like receptor 4/nuclear factor kappa B signaling pathway NS Younis, AMH Ghanim, MA Elmorsy, HA Metwaly Scientific Reports 11 (1), 12296 , 2021 2021 Citations: 51
Structural insights of three 2, 4-disubstituted dihydropyrimidine-5-carbonitriles as potential dihydrofolate reductase inhibitors LH Al-Wahaibi, A Shaik, MA Elmorsy, MSM Abdelbaky, S Garcia-Granda, ... Molecules 26 (11), 3286 , 2021 2021 Citations: 3
Probing the effect of halogen substituents (Br, Cl, and F) on the non-covalent interactions in 1-(adamantan-1-yl)-3-arylthiourea derivatives: A theoretical study LH Al-Wahaibi, DS Grandhi, SS Tawfik, NH Al-Shaalan, MA Elmorsy, ... ACS omega 6 (7), 4816-4830 , 2021 2021 Citations: 19
Suppression of Cisplatin-Induced Hepatic Injury in Rats Through Alarmin High-Mobility Group Box-1 Pathway by Ganoderma lucidum : Theoretical and … HM Hassan, LH Al-Wahaibi, MA Elmorsy, YF Mahran Drug design, development and therapy, 2335-2353 , 2020 2020 Citations: 55
Synthesis, biological evaluation and molecular modeling study of [1, 2, 4]-Triazolo [4, 3-c] quinazolines: New class of EGFR-TK inhibitors WA Ewes, MA Elmorsy, SM El-Messery, MNA Nasr Bioorganic & medicinal chemistry 28 (7), 115373 , 2020 2020 Citations: 44
MOST CITED SCHOLAR PUBLICATIONS
Suppression of Cisplatin-Induced Hepatic Injury in Rats Through Alarmin High-Mobility Group Box-1 Pathway by Ganoderma lucidum : Theoretical and … HM Hassan, LH Al-Wahaibi, MA Elmorsy, YF Mahran Drug design, development and therapy, 2335-2353 , 2020 2020 Citations: 55
Design and synthesis of 2‐phenyl benzimidazole derivatives as VEGFR‐2 inhibitors with anti‐breast cancer activity AS Mostafa, RM Gomaa, MA Elmorsy Chemical Biology & Drug Design 93 (4), 454-463 , 2019 2019 Citations: 53
Taurine ameliorates thioacetamide induced liver fibrosis in rats via modulation of toll like receptor 4/nuclear factor kappa B signaling pathway NS Younis, AMH Ghanim, MA Elmorsy, HA Metwaly Scientific Reports 11 (1), 12296 , 2021 2021 Citations: 51
Synthesis, biological evaluation and molecular modeling study of [1, 2, 4]-Triazolo [4, 3-c] quinazolines: New class of EGFR-TK inhibitors WA Ewes, MA Elmorsy, SM El-Messery, MNA Nasr Bioorganic & medicinal chemistry 28 (7), 115373 , 2020 2020 Citations: 44
Synthesis, In Vitro Antiproliferative Evaluation and Molecular Docking of New tetrazole-chalcone and tetrazole-pyrazoline Hybrids MAM Heidi S. Abd ElMonaem, Naglaa I. Abdel-Aziz, Mohammad A. Morsy, Farid A ... Journal of Applied Pharmaceutical Science 8 (5), 075-087 , 2018 2018 Citations: 31
Renal ischemia/reperfusion mitigation via geraniol: the role of Nrf-2/HO-1/NQO-1 and TLR2, 4/MYD88/NFκB pathway ME Mohamed, MA Elmorsy, NS Younis Antioxidants 11 (8), 1568 , 2022 2022 Citations: 25
Probing the effect of halogen substituents (Br, Cl, and F) on the non-covalent interactions in 1-(adamantan-1-yl)-3-arylthiourea derivatives: A theoretical study LH Al-Wahaibi, DS Grandhi, SS Tawfik, NH Al-Shaalan, MA Elmorsy, ... ACS omega 6 (7), 4816-4830 , 2021 2021 Citations: 19
In silico screening of potent inhibitors against COVID-19 key targets from a library of FDA-approved drugs MA Elmorsy, AM El-Baz, NH Mohamed, R Almeer, MM Abdel-Daim, ... Environmental science and pollution research international , 2021 2021 Citations: 18
Vanillin attenuates thioacetamide‐induced renal assault by direct and indirect mediation of the TGFβ, ERK and Smad signalling pathways in rats HA Metwaly, AM El‐Eraky, EE Ibrahim, KK Kandil, MA El‐Sayed, ... Cell Biochemistry and Function , 2022 2022 Citations: 15
Binding interaction between soy protein nanogel and red raspberry anthocyanin in acidic media: Spectroscopic characterization and molecular docking analysis M Mansour, MA Elmorsy, A Elkhedir, T Wu, X Xiaoyun Journal of Molecular Structure 1305, 137681 , 2024 2024 Citations: 14
Design, synthesis, and molecular modeling of heterocyclic bioisostere as potent PDE4 inhibitors AM Almatary, MA Elmorsy, WM El Husseiny, KB Selim, MAA El‐Sayed Archiv der Pharmazie 351 (3-4), 1700403 , 2018 2018 Citations: 8
Docking Studies on Some Synthesized 5 H-Chromeno [4, 3-b] Pyridin-5-One Derivatives for Breast Cancer GE Abd El Ghani, MA Elmorsy, ME Ibrahim Polycyclic Aromatic Compounds 43 (2), 1861-1870 , 2022 2022 Citations: 6
Homology modelling, molecular dynamics simulation and Docking evaluation of β-tubulin of Schistosoma mansoni F El-Shehabi, B Mansour, WA Bayoumi, SA El Bialy, MA Elmorsy, ... Biophysical Chemistry 278, 106660 , 2021 2021 Citations: 5
Intermolecular Interactions of Saxagliptin and Vildagliptin with Human Serum Albumin S BARGHASH, S ABD EL-RAZEQ, H ELMANSI, MA ELMORSY, F BELAL ZURNAL PRIKLADNOJ SPEKTROSKOPII Учредители: Институт физики им. БИ Степанова … , 2022 2022 Citations: 4
Structural insights of three 2, 4-disubstituted dihydropyrimidine-5-carbonitriles as potential dihydrofolate reductase inhibitors LH Al-Wahaibi, A Shaik, MA Elmorsy, MSM Abdelbaky, S Garcia-Granda, ... Molecules 26 (11), 3286 , 2021 2021 Citations: 3
Deciphering the groove-binding mode of dolutegravir with salmon sperm DNA through spectroscopic and molecular modelling approaches E Yosrey, MA Elmorsy, H Elmansi, S Shalan, JJ Nasr Scientific Reports 16 (1), 9092 , 2026 2026 Citations: 1
Design, Synthesis and Molecular Docking Study of Novel 1, 3, 5-Triazine and 2-Phenylquinazoline Derivatives as Promising Anticancer Agents MM Abdel-Karim, MA Elmorsy, KB Selim, HM Eisa Polycyclic Aromatic Compounds 45 (7), 1235-1269 , 2025 2025 Citations: 1
Chloroquine suppresses proliferation, survival and migration of metastatic MDA-MB-231 breast cancer cells MEA Nadeen S. Sultan, Mai A. El-Dein, Mohammad A. Elmorsy Journal of Environmental Sciences, Mansoura University 53 (1) , 2024 2024 Citations: 1
Developing an Automated Tool for Psychometric Evaluation and Exam Quality Indexing of Multiple-Choice Questions (MCQs): Phase I Study MA Elmorsy, D El Morsi Journal of Psychometric Research 4 (1), 26-37 , 2026 2026
Targeting TXNIP With Saroglitazar Mitigates Acute Hepatic Injury in Rats Challenged With Thioacetamide: A Multistep Computational and Experimental Approach F Elnaghy, S Saber, EM Abd El‐Kader, MA Elmorsy, GSG Shehatou Archiv der Pharmazie 358 (12), e70179 , 2025 2025