In Silico Approach in Targeting SARS-CoV-2 Virus Protein Mpro Using Fungal Metabolites

Abstract

To find a cure for Covid-19 has been a constant struggle, and one field that goes unexplored is the possibility of using fungal metabolites as a remedy. As fungal metabolites are known to showcase a wide range of biological activities, with this set insight, the present research goes on to explore fungal metabolites as a means to find a drug for treating Covid-19. With protease enzyme as the main focus, many antiviral compounds/metabolites from various fungal species were screened, then made to undergo various In Silico activities. In this study, 18 fungal metabolites with antiviral properties were extracted from the antibiotic database and then put through molecular docking with the help of software such as AutoDock Vina and PyRx. The drug-likeness properties were analyzed using pkCSM. There were five likely chemicals against the Mpro enzyme of COVID-19, which are (Chromophilone I, iso, F13459, Stachyflin, acetyl, Chromophilone II, iso and A-108836). Molecular Dynamics simulations helped achieve a hit, Chromophilone I. Naturally obtained Phyto-compounds will help establish a dependable medication or support lead identification, which was achieved by utilizing existing strategies. In Vitro and in Vivo studies can be conducted to analyze further the effectiveness of the identified hit against Covid-19.