MOLECULAR DOCKING AND DYNAMIC SIMULATION OF ENTRY INHIBITOR FROM TAMARINDUS INDICA BIOACTIVE COMPOUNDS AGAINST SARS-COV-2 INFECTION VIA VIROINFORMATICS STUDY

A massive transmission of SARS-CoV-2, which happens particularly in developing countries has continuously triggered a COVID-19 tsunami and may genuinely increase the mortality number. The significant mortality rate caused by the SARS-CoV-2 pandemic has made it a major world problem. Viral infectivity could arise from the lack of information on the specific antiviral drug. Tamarindus indica has been proven to be a potential antiviral through in vivo research as it decreases viral load in animal viruses. Nevertheless, at the preliminary stage, evidence-based approach like in silico study is necessitated to evaluate its potential as an antiviral in humans. This study screened the content of the active compounds of Tamarindus indica and identified its potential as an antiviral toward SARS-CoV-2 through an entry inhibitor mechanism using bioinformatics tools. Sample retrieval was carried out in the database, then the sample was identified for drug-likeness on the server. Likewise, molecular docking and dynamic simulations were carried out on the identified bioactive compounds. The results showed that all the bioactive compounds possess drug-like molecules and β-sitosterol has the most negative binding affinity. Tamarindus indica is predicted to be an antiviral candidate for SARS-CoV-2 with an entry inhibitor mechanism through a compound, specifically called β-sitosterol.