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?:abstract
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Background Containing COVID-19 is still a global challenge It has affected the \'normal\' world by targeting its economy and health sector The effect is shifting of focus of research from life threatening diseases like cancer Thus, we need to develop a medical solution at the earliest The purpose of this present work was to understand the efficacy of 22 rationally screened phytochemicals from Indian medicinal plants obtained from our previous work, following drug-likeness properties, against 6 non-structural-proteins (NSP) from SARS-CoV-2 Methods 100 ns molecular dynamics simulations were performed, and relative binding free energies were computed by MM/PBSA Further, principal component analysis, dynamic cross correlation and hydrogen bond occupancy were analyzed to characterize protein–ligand interactions Biological pathway enrichment analysis was also carried out to elucidate the therapeutic targets of the phytochemicals in comparison to SARS-CoV-2 Results The potential binding modes and favourable molecular interaction profile of 9 phytochemicals, majorly from Withania somniferawith lowest free binding energies, against the SARS-CoV-2 NSP targets were identified It was understood that phytochemicals and 2 repurposed drugs with steroidal moieties in their chemical structures formed stable interactions with the NSPs Additionally, human target pathway analysis for SARS-CoV-2 and phytochemicals showed that cytokine mediated pathway and phosphorylation pathways were with the most significant p-value Conclusions To summarize this work, we suggest a global approach of targeting multiple proteins of SARS-CoV-2 with phytochemicals as a natural alternative therapy for COVID-19 We also suggest that these phytochemicals need to be tested experimentally to confirm their efficacy
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