High-Throughput Insilico Drug Screen against Mpox Targeted Proteins in Comparison with Repurposed Antiviral Drugs against Natural Compounds
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Date
2024-10
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Ms. M. B. Mondal
Abstract
The recent resurgence of the Monkeypox Virus (MPXV) has prompted increased efforts to discover effective antiviral treatments. This study utilized an in silico docking approach with CB Dock2 to assess both natural compounds and repurposed antiviral medications. We concentrated on several critical viral targets for inhibition, specifically VP39 2'-O Methyltransferase, viral topoisomerase-DNA complexes, and poxin. Our results identified a number of natural substances, including Physalin A, Sitoindoside IX, Withanolide, Shatavarin 1, Kutkoside, and Berberine HCl, as promising inhibitors. Tecovirimat was found to be the most effective among the repurposed antivirals. Notably, natural products like Withanolide, Sitoindoside IX, and Physalin A showed significant inhibitory potential based on their Vina scores and binding affinities, suggesting they may serve as alternative therapeutic options. Tecovirimat consistently proved to be the most powerful inhibitor among repurposed antivirals across all examined targets, reinforcing its importance in combating MPXV.
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Keywords
Monkeypox Virus (MPXV), VP39 2'-O methyltransferase, viral topoisomerase-DNA complexes, poxin, Physalin A, sitoindoside IX, withanolide, shatavarin 1, kutkoside and berberine hydrochloride, tecovirimat, In silico high-throughput, drug targets, protein Data Bank ID-8B07, Protein Data Bank ID-3IGC, Protein Data Bank ID-8C9K
Citation
Manikyam HK, Patil SB, Hussain N, Vallal REE, Sharma S, Patil AR.. High-Throughput Insilico Drug Screen against Mpox Targeted Proteins in Comparison with Repurposed Antiviral Drugs against Natural Compounds. Journal of Pharmaceutical Research International. 2024 Oct; 36(11): 41-52