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标题：Exploring potential anti-chikungunya virus activity of phytocompounds: Computational docking and in vitro studies
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作者：Prushothaman Indu ; Narasingam Arunagirinathan ; Marimuthu Ragavan Rameshkumar 等
期刊名称：Journal of King Saud University - Science
印刷版ISSN：1018-3647
出版年度：2022
卷号：34
期号：6
页码：1-10
DOI：10.1016/j.jksus.2022.102157
语种：English
出版社：Elsevier
摘要：Graphical abstractDisplay OmittedAbstractObjectiveThis study aimed to identify phytocompounds that possess anti-chikungunya virus activity using computational docking andin vitrostudies.MethodsA total of 6050 phytocompounds were retrieved from PubChem and other online databases. Compounds were virtually screened against E (3N42) and nsP2 (3TRK) proteins of CHIKV using iGEMDOCK. Molecular docking was performed for the screened compounds using the Maestro Glide module. Finally, screened lead compounds were studied for theirin vitroantiviral activity against the Asian and African strains of CHIKV.ResultsAmong the three lead phytocompounds screened, astragaloside II showed the highest binding energy value of −10.603 kcal/mol, followed by astragaloside IV (-9.007 kcal/mol) and astragaloside III (-6.197 kcal/mol) against the 3TRK target protein whereas astragaloside II showed the highest binding energy value of −10.603 kcal/mol, followed by astragaloside IV (-10.548 kcal/mol) and astragaloside III (-9.539 kcal/mol) against the 3N42 target protein. ADMET analysis revealed that all three lead compounds have non-mutagenic and non-carcinogenic properties. Antiviral studies showed that astragaloside II exhibited antiviral activity at 1.56 µg/mL and 3.12 µg/mL, astragaloside IV at 3.12 µg/mL and 6.25 µg/mL, and astragaloside III at 3.12 µg/mL and 12.5 µg/mL against Asian and African strains of CHIKV, respectively.ConclusionFrom the findings of this study, it is concluded that the phytocompounds such as astragaloside II, astragaloside III, and astragaloside IV possess promisingin vitroantiviral activity against Asian and African strains of CHIKV.
关键词：KeywordsChikungunya virusAntiviral activityPhytocompoundsAstragalosideMolecular docking