High-Throughput Insilico Drug Screen against Mpox Targeted Proteins in Comparison with Repurposed Antiviral Drugs against Natural Compounds

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dc.contributor.authorManikyam, HKen_US
dc.contributor.authorPatil, SBen_US
dc.contributor.authorHussain, Nen_US
dc.contributor.authorVallal, REEen_US
dc.contributor.authorSharma, Sen_US
dc.contributor.authorPatil, AR.en_US
dc.date.accessioned2024-12-02T10:01:37Z
dc.date.available2024-12-02T10:01:37Z
dc.date.issued2024-10
dc.description.abstractThe 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.en_US
dc.identifier.affiliationsDepartment of Chemistry, Faculty of Science, North East Frontier Technical University- Aalo Post Office, West Siang Distt, National Highway 229, Aalo, Arunachal Pradesh 791001, Indiaen_US
dc.identifier.affiliationsDr Shivajirao Kadam College of Pharmacy Kasbe digaraj, Sangli, Maharashtra, Indiaen_US
dc.identifier.affiliationsDepartment of Pharmaceutical Sciences - North East Frontier Technical University- Aalo Post Office, West Siang Distt, National Highway 229, Aalo, Arunachal Pradesh 791001, Indiaen_US
dc.identifier.affiliationsDepartment of Biotechnology, Adhiyamaan college of Engineering, Hosur, Tamilnadu 635109, Indiaen_US
dc.identifier.affiliationsHIPAA Compliance officer Lab testing API-USA and Faculty at Punjab University- Chandigarh, Indiaen_US
dc.identifier.affiliationsD Y Patil College of Pharmacy, Kolhapur, India.en_US
dc.identifier.citationManikyam 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): 41-52en_US
dc.identifier.issn2456-9119
dc.identifier.placeIndiaen_US
dc.identifier.urihttps://imsear.searo.who.int/handle/123456789/239487
dc.languageenen_US
dc.publisherMs. M. B. Mondalen_US
dc.relation.issuenumber11en_US
dc.relation.volume36en_US
dc.source.urihttps://doi.org/10.9734/jpri/2024/v36i117599en_US
dc.subjectMonkeypox Virus (MPXV)en_US
dc.subjectVP39 2'-O methyltransferaseen_US
dc.subjectviral topoisomerase-DNA complexesen_US
dc.subjectpoxinen_US
dc.subjectPhysalin Aen_US
dc.subjectsitoindoside IXen_US
dc.subjectwithanolideen_US
dc.subjectshatavarin 1en_US
dc.subjectkutkoside and berberine hydrochlorideen_US
dc.subjecttecovirimaten_US
dc.subjectIn silico high-throughputen_US
dc.subjectdrug targetsen_US
dc.subjectprotein Data Bank ID-8B07en_US
dc.subjectProtein Data Bank ID-3IGCen_US
dc.subjectProtein Data Bank ID-8C9Ken_US
dc.titleHigh-Throughput Insilico Drug Screen against Mpox Targeted Proteins in Comparison with Repurposed Antiviral Drugs against Natural Compoundsen_US
dc.typeJournal Articleen_US
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