Manikyam, HKPatil, SBHussain, NVallal, REESharma, SPatil, AR.2024-12-022024-12-022024-10Manikyam 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): 41-522456-9119https://imsear.searo.who.int/handle/123456789/239487The 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.Monkeypox Virus (MPXV)VP39 2'-O methyltransferaseviral topoisomerase-DNA complexespoxinPhysalin Asitoindoside IXwithanolideshatavarin 1kutkoside and berberine hydrochloridetecovirimatIn silico high-throughputdrug targetsprotein Data Bank ID-8B07Protein Data Bank ID-3IGCProtein Data Bank ID-8C9KJournal ArticleIndiaDepartment of Chemistry, Faculty of Science, North East Frontier Technical University- Aalo Post Office, West Siang Distt, National Highway 229, Aalo, Arunachal Pradesh 791001, IndiaDr Shivajirao Kadam College of Pharmacy Kasbe digaraj, Sangli, Maharashtra, IndiaDepartment of Pharmaceutical Sciences - North East Frontier Technical University- Aalo Post Office, West Siang Distt, National Highway 229, Aalo, Arunachal Pradesh 791001, IndiaDepartment of Biotechnology, Adhiyamaan college of Engineering, Hosur, Tamilnadu 635109, IndiaHIPAA Compliance officer Lab testing API-USA and Faculty at Punjab University- Chandigarh, IndiaD Y Patil College of Pharmacy, Kolhapur, India.