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Modulation of NRF2/KEAP1-Mediated Oxidative Stress for Cancer Treatment by Natural Products Using Pharmacophore-Based Screening, Molecular Docking, and Molecular Dynamics Studies.
Alzain AA, Mukhtar RM, Abdelmoniem N, Shoaib TH, Osman W, Alsulaimany M, Aljohani AKB, Almadani SA, Alsaadi BH, Althubyani MM, Mohamed SGA, Mohamed GA, Ibrahim SRM. Alzain AA, et al. Among authors: shoaib th. Molecules. 2023 Aug 10;28(16):6003. doi: 10.3390/molecules28166003. Molecules. 2023. PMID: 37630254 Free PMC article.
Exploring the potential of approved drugs for triple-negative breast cancer treatment by targeting casein kinase 2: Insights from computational studies.
Shoaib TH, Ibraheem W, Abdelrahman M, Osman W, Sherif AE, Ashour A, Ibrahim SRM, Ghazawi KF, Miski SF, Almadani SA, ALsiyud DF, Mohamed GA, Alzain AA. Shoaib TH, et al. PLoS One. 2023 Aug 14;18(8):e0289887. doi: 10.1371/journal.pone.0289887. eCollection 2023. PLoS One. 2023. PMID: 37578958 Free PMC article.
Discovery of dual-target natural antimalarial agents against DHODH and PMT of Plasmodium falciparum: pharmacophore modelling, molecular docking, quantum mechanics, and molecular dynamics simulations.
Elamin EM, Eshage SE, Mohmmode SM, Mukhtar RM, Mahjoub M, Sadelin E, Shoaib TH, Edris A, Elshamly EM, Makki AA, Ashour A, Sherif AE, Osman W, Ibrahim SRM, Mohamed GA, Alzain AA. Elamin EM, et al. Among authors: shoaib th. SAR QSAR Environ Res. 2023 Jul-Sep;34(9):709-728. doi: 10.1080/1062936X.2023.2251876. Epub 2023 Sep 4. SAR QSAR Environ Res. 2023. PMID: 37665563
Marine-Derived Compounds for CDK5 Inhibition in Cancer: Integrating Multi-Stage Virtual Screening, MM/GBSA Analysis and Molecular Dynamics Investigations.
Shoaib TH, Almogaddam MA, Andijani YS, Saib SA, Almaghrabi NM, Elyas AF, Azzouni RY, Awad EA, Mohamed SGA, Mohamed GA, Ibrahim SRM, Hussein HGA, Osman W, Ashour A, Sherif AE, Alzain AA. Shoaib TH, et al. Metabolites. 2023 Oct 18;13(10):1090. doi: 10.3390/metabo13101090. Metabolites. 2023. PMID: 37887415 Free PMC article.
Design of new Mcl-1 inhibitors for cancer using fragments hybridization, molecular docking, and molecular dynamics studies.
Alzain AA, Elbadwi FA, Mukhtar RM, Shoaib TH, Abdelmoniem N, Miski SF, Ghazawi KF, Alsulaimany M, Mohamed SGA, Ainousah BE, Hussein HGA, Mohamed GA, Ibrahim SRM. Alzain AA, et al. Among authors: shoaib th. J Biomol Struct Dyn. 2023 Nov 14:1-13. doi: 10.1080/07391102.2023.2281637. Online ahead of print. J Biomol Struct Dyn. 2023. PMID: 37962580
Integrating computational methods guided the discovery of phytochemicals as potential Pin1 inhibitors for cancer: pharmacophore modeling, molecular docking, MM-GBSA calculations and molecular dynamics studies.
Alzain AA, Elbadwi FA, Shoaib TH, Sherif AE, Osman W, Ashour A, Mohamed GA, Ibrahim SRM, Roh EJ, Hassan AHE. Alzain AA, et al. Among authors: shoaib th. Front Chem. 2024 Jan 22;12:1339891. doi: 10.3389/fchem.2024.1339891. eCollection 2024. Front Chem. 2024. PMID: 38318109 Free PMC article.