Antiviral activity of traditional medicinal plants from Ayurveda against SARS-CoV-2 infection. Issue 4 (4th March 2022)

• Record Type: Journal Article
• Authors: Maurya, Vimal K.; Kumar, Swatantra; Bhatt, Madan L. B.; Saxena, Shailendra K.
• Is Part Of: Journal of biomolecular structure & dynamics. Volume 40:Issue 4(2022)
• Page Start: 1719
• Page End: 1735
• Publication Date: 2022-03-04
• Subjects: SARS-CoV-2 -- COVID-19 -- structure-based drug design -- attachment inhibitor -- gene network analysis -- target prediction -- pharmacokinetics -- Ayurveda; Biomolecules -- Periodicals; Molecular structure -- Periodicals; Molecular Biology -- Periodicals; Biomechanics -- Periodicals; 572
• DOI: 10.1080/07391102.2020.1832577
• Languages: English
• ISSNs: 0739-1102

Abstract

Abstract: SARS-CoV-2 is the etiological agent of COVID-19 and responsible for more than 6 million cases globally, for which no vaccine or antiviral is available. Therefore, this study was planned to investigate the antiviral role of the active constituents against spike glycoprotein of SARS-CoV-2 as well as its host ACE2 receptor. Structure-based drug design approach has been used to elucidate the antiviral activity of active constituents present in traditional medicinal plants from Ayurveda. Further, parameters like drug-likeness, pharmacokinetics, and toxicity were determined to ensure the safety and efficacy of active constituents. Gene network analysis was performed to investigate the pathways altered during COVID-19. The prediction of drug–target interactions was performed to discover novel targets for active constituents. The results suggested that amarogentin, eufoliatorin, α-amyrin, caesalpinins, kutkin, β-sitosterol, and belladonnine are the top-ranked molecules have the highest affinity towards both the spike glycoprotein and ACE2. Most active constituents have passed the criteria of drug-likeness and demonstrated good pharmacokinetic profile with minimum predicted toxicity level. Gene network analysis confirmed that G-protein coupled receptor, protein kinase B signaling, protein secretion, peptidyl-serine phosphorylation, nuclear transport, apoptotic pathway, tumor necrosis factor, regulation of angiotensin level, positive regulation of ion transport, and membrane protein proteolysis were altered during COVID-19. The target prediction analysis revealed that most active constituents target the same pathways which are found to be altered during COVID-19. Collectively, our data encourages the use of active constituents as a potential therapy for COVID-19. However, further studies are ongoing to confirm its efficacy against disease. Communicated by Ramaswamy H. Sarma Abstract : UF0001