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In silico prediction of potential inhibitors for SARS-CoV-2 Omicron variant using molecular docking and dynamics simulation-based drug repurposing.
Mohamed EAR, Abdel-Rahman IM, Zaki MEA, Al-Khdhairawi A, Abdelhamid MM, Alqaisi AM, Rahim LBA, Abu-Hussein B, El-Sheikh AAK, Abdelwahab SF, Hassan HA. Mohamed EAR, et al. Among authors: al khdhairawi a. J Mol Model. 2023 Feb 20;29(3):70. doi: 10.1007/s00894-023-05457-z. J Mol Model. 2023. PMID: 36808314 Free PMC article.
Exploring the therapeutic potential of galidesivir analogs against Zaire ebolavirus protein 24 (V24): database screening, molecular docking, drug-relevant property evaluation and molecular dynamics simulations.
Hassan HA, Abdelwahab SF, Al-Khdhairawi A, Al Zrkani MK, Rehman HM, Abdel-Rahman IM, El-Sheikh AAK, Abdelhamid MM. Hassan HA, et al. Among authors: al khdhairawi a. J Biomol Struct Dyn. 2023 Jul 21:1-11. doi: 10.1080/07391102.2023.2236720. Online ahead of print. J Biomol Struct Dyn. 2023. PMID: 37477257
Conducting the RBD of SARS-CoV-2 Omicron Variant with Phytoconstituents from Euphorbia dendroides to Repudiate the Binding of Spike Glycoprotein Using Computational Molecular Search and Simulation Approach.
Hassan HA, Hassan AR, Mohamed EAR, Al-Khdhairawi A, Karkashan A, Attar R, Allemailem KS, Al Abdulmonem W, Shimizu K, Abdel-Rahman IAM, Allam AE. Hassan HA, et al. Among authors: al khdhairawi a. Molecules. 2022 May 4;27(9):2929. doi: 10.3390/molecules27092929. Molecules. 2022. PMID: 35566281 Free PMC article.
Targeting Natural Plant Metabolites for Hunting SARS-CoV-2 Omicron BA.1 Variant Inhibitors: Extraction, Molecular Docking, Molecular Dynamics, and Physicochemical Properties Study.
Hassan HA, Hassan AR, Mohamed EAR, Al-Khdhairawi A, Taha HE, El-Tantawy HM, Abdel-Rahman IAM, Raslan AE, Allemailem KS, Almatroudi A, Alrumaihi F, Alshiekheid MA, Rehman HM, Abdelhamid MM, Abdel-Rahman IM, Allam AE. Hassan HA, et al. Among authors: al khdhairawi a. Curr Issues Mol Biol. 2022 Oct 19;44(10):5028-5047. doi: 10.3390/cimb44100342. Curr Issues Mol Biol. 2022. PMID: 36286057 Free PMC article.