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Journal of Pharmacy & Bioallied Sciences|July 14, 2025
Exploring Novel Y140F/H Mutant Fungal CYP51 Inhibitors: A Molecular Docking and Dynamics Study on Thiophene CompoundsAbdulrahim A Alzain, Alaa Edris, Rua M Mukhtar, et al.International Journal of Molecular Sciences|December 30, 2025
In Silico Lead Identification of <i>Staphylococcus aureus</i> LtaS Inhibitors: A High-Throughput Computational Pipeline Towards Prototype DevelopmentAbdulaziz H Al Khzem, Tagyedeen H Shoaib, Rua M Mukhtar, et al.Pharmaceuticals (Basel, Switzerland)|February 26, 2025
Repurposing FDA-Approved Agents to Develop a Prototype <i>Helicobacter pylori</i> Shikimate Kinase (HPSK) Inhibitor: A Computational Approach Using Virtual Screening, MM-GBSA Calculations, MD Simulations, and DFT AnalysisAbdulaziz H Al Khzem, Tagyedeen H Shoaib, Rua M Mukhtar, et al.Molecules (Basel, Switzerland)|February 25, 2023
Identification of Novel Natural Dual HDAC and Hsp90 Inhibitors for Metastatic TNBC Using e-Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics StudiesNihal AbdElmoniem, Marwa H Abdallah, Rua M Mukhtar, et al.Molecules (Basel, Switzerland)|September 28, 2023
Molecular Docking and Molecular Dynamics Studies Reveal the Anticancer Potential of Medicinal-Plant-Derived Lignans as MDM2-P53 Interaction InhibitorsTagyedeen H Shoaib, Nihal Abdelmoniem, Rua M Mukhtar, et al.Molecules (Basel, Switzerland)|August 26, 2023
Modulation of NRF2/KEAP1-Mediated Oxidative Stress for Cancer Treatment by Natural Products Using Pharmacophore-Based Screening, Molecular Docking, and Molecular Dynamics StudiesAbdulrahim A Alzain, Rua M Mukhtar, Nihal Abdelmoniem, et al.Journal of Biomolecular Structure & Dynamics|November 14, 2023
Design of new Mcl-1 inhibitors for cancer using fragments hybridization, molecular docking, and molecular dynamics studiesAbdulrahim A Alzain, Fatima A Elbadwi, Rua M Mukhtar, et al.Metabolites|May 26, 2023
Computational Insights into Natural Antischistosomal Metabolites as SmHDAC8 Inhibitors: Molecular Docking, ADMET Profiling, and Molecular Dynamics SimulationAbdulrahim A Alzain, Rua M Mukhtar, Nihal Abdelmoniem, et al.Frontiers in Chemistry|June 23, 2023
Unlocking the potential of approved drugs for the allosteric inhibition of tropomyosin-receptor kinase A using molecular docking and molecular dynamics studiesRua M Mukhtar, Nihal Abdelmoniem, Hisham A Elrufaie, et al.Pageof 1