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Pharm Sci. 2021;27(Covid-19): S109-S121. doi: 10.34172/PS.2021.3

Research Article

Molecular Docking and Dynamics Simulations Reveal the Potential of Anti-HCV Drugs to Inhibit COVID-19 Main Protease

Ahmed Ali Al-Karmalawy 1 * ORCID, Radwan Alnajjar 2,3, Mohammed Dahab 4, Ahmed Metwaly 5, Ibrahim Eissa 4

Cited by CrossRef: 19

1- Al-Karmalawy A, Farid M, Mostafa A, Ragheb A, H. Mahmoud S, Shehata M, Shama N, GabAllah M, Mostafa-Hedeab G, Marzouk M. Naturally Available Flavonoid Aglycones as Potential Antiviral Drug Candidates against SARS-CoV-2. Molecules. 2021;26(21):6559 [Crossref]
2- Elebeedy D, Elkhatib W, Kandeil A, Ghanem A, Kutkat O, Alnajjar R, Saleh M, Abd El Maksoud A, Badawy I, Al-Karmalawy A. Anti-SARS-CoV-2 activities of tanshinone IIA, carnosic acid, rosmarinic acid, salvianolic acid, baicalein, and glycyrrhetinic acid between computational and in vitro insights. RSC Adv. 2021;11(47):29267 [Crossref]
3- Elmaaty A, Darwish K, Chrouda A, Boseila A, Tantawy M, Elhady S, Shaik A, Mustafa M, Al-karmalawy A. In Silico and In Vitro Studies for Benzimidazole Anthelmintics Repurposing as VEGFR-2 Antagonists: Novel Mebendazole-Loaded Mixed Micelles with Enhanced Dissolution and Anticancer Activity. ACS Omega. 2022;7(1):875 [Crossref]
4- El-Demerdash A, Al-Karmalawy A, Abdel-Aziz T, Elhady S, Darwish K, Hassan A. Investigating the structure–activity relationship of marine natural polyketides as promising SARS-CoV-2 main protease inhibitors. RSC Adv. 2021;11(50):31339 [Crossref]
5- El-Naggar A, Hassan A, Elkaeed E, Alesawy M, Al‐Karmalawy A. Design, synthesis, and SAR studies of novel 4-methoxyphenyl pyrazole and pyrimidine derivatives as potential dual tyrosine kinase inhibitors targeting both EGFR and VEGFR-2. Bioorganic Chemistry. 2022;123:105770 [Crossref]
6- El Gizawy H, Boshra S, Mostafa A, Mahmoud S, Ismail M, Alsfouk A, Taher A, Al-Karmalawy A. Pimenta dioica (L.) Merr. Bioactive Constituents Exert Anti-SARS-CoV-2 and Anti-Inflammatory Activities: Molecular Docking and Dynamics, In Vitro, and In Vivo Studies. Molecules. 2021;26(19):5844 [Crossref]
7- Omidkhah N, Hadizadeh F, Ghodsi R. HDAC Inhibitors against SARS-CoV-2. LDDD. 2024;21(1):2 [Crossref]
8- Ma C, Taghour M, Belal A, Mehany A, Mostafa N, Nabeeh A, Eissa I, Al-Karmalawy A. Design and Synthesis of New Quinoxaline Derivatives as Potential Histone Deacetylase Inhibitors Targeting Hepatocellular Carcinoma: In Silico, In Vitro, and SAR Studies. Front Chem. 2021;9 [Crossref]
9- Kandeil A, Mostafa A, Kutkat O, Moatasim Y, Al-Karmalawy A, Rashad A, Kayed A, Kayed A, El-Shesheny R, Kayali G, Ali M. Bioactive Polyphenolic Compounds Showing Strong Antiviral Activities against Severe Acute Respiratory Syndrome Coronavirus 2. Pathogens. 2021;10(6):758 [Crossref]
10- Mahnam K, Ghobadi Z. Finding a prospective dual-target drug for the treatment of coronavirus disease by theoretical study. Journal of Biomolecular Structure and Dynamics. 2022;40(23):12621 [Crossref]
11- Hammouda M, Elmaaty A, Nafie M, Abdel-Motaal M, Mohamed N, Tantawy M, Belal A, Alnajjar R, Eldehna W, Al‐Karmalawy A. Design and synthesis of novel benzoazoninone derivatives as potential CBSIs and apoptotic inducers: In Vitro, in Vivo, molecular docking, molecular dynamics, and SAR studies. Bioorganic Chemistry. 2022;127:105995 [Crossref]
12- Mahmud S, Biswas S, Kumar Paul G, Mita M, Afrose S, Robiul Hasan M, Sharmin Sultana Shimu M, Uddin M, Salah Uddin M, Zaman S, Kaderi Kibria K, Arif Khan M, Bin Emran T, Abu Saleh M. Antiviral peptides against the main protease of SARS-CoV-2: A molecular docking and dynamics study. Arabian Journal of Chemistry. 2021;14(9):103315 [Crossref]
13- Ashour N, Abo Elmaaty A, Sarhan A, Elkaeed E, Moussa A, Erfan I, Al-Karmalawy A. A Systematic Review of the Global Intervention for SARS-CoV-2 Combating: From Drugs Repurposing to Molnupiravir Approval. DDDT. 2022;Volume 16:685 [Crossref]
14- Jalmakhanbetova R, Suleimen Y, Oyama M, Elkaeed E, Eissa I, Suleimen R, Metwaly A, Ishmuratova M, Gupta L. Isolation and In Silico Anti-COVID-19 Main Protease (Mpro) Activities of Flavonoids and a Sesquiterpene Lactone from Artemisia sublessingiana. Journal of Chemistry. 2021;2021:1 [Crossref]
15- Elmaaty A, Darwish K, Khattab M, Elhady S, Salah M, Hamed M, Al‐Karmalawy A, Saleh M. In a search for potential drug candidates for combating COVID-19: computational study revealed salvianolic acid B as a potential therapeutic targeting 3CLpro and spike proteins. Journal of Biomolecular Structure and Dynamics. 2022;40(19):8866 [Crossref]
16- Swilam N, Nawwar M, Radwan R, Mostafa E. Antidiabetic Activity and In Silico Molecular Docking of Polyphenols from Ammannia baccifera L. subsp. Aegyptiaca (Willd.) Koehne Waste: Structure Elucidation of Undescribed Acylated Flavonol Diglucoside. Plants. 2022;11(3):452 [Crossref]
17- Ezz Eldin R, Saleh M, Alotaibi M, Alsuair R, Alzahrani Y, Alshehri F, Mohamed A, Hafez S, Althoqapy A, Khirala S, Amin M, A. F Y, AbdElwahab A, Alesawy M, Elmaaty A, Al-Karmalawy A. Ligand-based design and synthesis of N'-Benzylidene-3,4-dimethoxybenzohydrazide derivatives as potential antimicrobial agents; evaluation by in vitro, in vivo, and in silico approaches with SAR studies. Journal of Enzyme Inhibition and Medicinal Chemistry. 2022;37(1):1098 [Crossref]
18- Alavi M, Ashengroph M. Interaction of zincite, alpha-terpineol, geranyl acetate, linalool, myrcenol, terpinolene, and thymol with virulence factors of Escherichia coli, Mycobacterium tuberculosis, Pseudomonas aeruginosa , and Staphylococcus aureus . Expert Review of Anti-infective Therapy. 2024;22(4):253 [Crossref]
19- Hammoud M, Khattab M, Abdel-Motaal M, Van der Eycken J, Alnajjar R, Abulkhair H, Al‐Karmalawy A. Synthesis, structural characterization, DFT calculations, molecular docking, and molecular dynamics simulations of a novel ferrocene derivative to unravel its potential antitumor activity. Journal of Biomolecular Structure and Dynamics. 2022;:1 [Crossref]

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