<i>In Silico</i> Exploration of Phytoconstituents From <i>Phyllanthus emblica</i> and <i>Aegle marmelos</i> as Potential Therapeutics Against SARS-CoV-2 RdRp

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چکیده

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) worldwide has increased the importance of computational tools to design a drug or vaccine in reduced time with minimum risk. Earlier studies have emphasized important role RNA-dependent RNA polymerase (RdRp) SARS-CoV-2 replication as potential target. In our study, comprehensive approaches were applied identify compounds targeting RdRp SARS-CoV-2. To study binding affinity and stability phytocompounds from Phyllanthus emblica Aegel marmelos within defined site RdRp, they subjected molecular docking, 100 ns dynamics (MD) simulation followed by post-simulation analysis. Furthermore, assess features involved strong affinity, field-based similarity analysis was performed. Based on comparative docking selected revealed that EBDGp possesses stronger (−23.32 kcal/mol) than other reference compound, Remdesivir (−19.36 kcal/mol). Molecular profiling supported validation presence hydroxyl groups EBDGp, increasing its toward RdRp. dynamic results confirmed better inhibitory can be an effective novel for free energy calculations higher RdRp-EBDGp complex. These suggest compound may emerge promising against hence requires further experimental validation.

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ژورنال

عنوان ژورنال: Bioinformatics and Biology Insights

سال: 2021

ISSN: ['1177-9322']

DOI: https://doi.org/10.1177/11779322211027403