Bioactive compounds from mangosteen (Garcinia mangostana L.) as an antiviral agent via dual inhibitor mechanism against SARSCoV- 2: an in silico approach

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the virus that causes COVID-19 which is responsible for respiratory illness infection in humans. The virus was first identified in China in 2019 and later spread to other countries worldwide. This study aims to identify the bioactive compounds from mangosteen (Garcinia mangostana L.) as an antiviral agent via dual inhibitor mechanisms against two SARS-CoV-2 proteases through the in silico approach. The three-dimensional structure of various bioactive compounds of mangosteen from the database was examined. Furthermore, all the target compounds were analyzed for drug, antiviral activity prediction, virtual screening, molecular interactions, and threedimensional structure visualization. It aimed to determine the potential of the bioactive compounds from mangosteen that can serve as antiviral agents to fight SARS-CoV-2. Results showed that the bioactive compounds from mangosteen have the prospective to provide antiviral agents that contradict the virus via dual inhibitory mechanisms. In summary, the binding of the various bioactive compounds from mangosteen results in low binding energy and is expected to have the ability to induce any activity of the target protein binding reaction. Therefore, it allows various bioactive compounds from mangosteen to act as dual inhibitory mechanisms for COVID-19 infection.

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.