IDENTIFICATION OF PROMISING PHYTOCHEMICAL
INHIBITORS FOR SARS- CoV-2 FROM ROSA CENTIFOLIA
BY INSILICO DOCKING STUDIES
Veerachamy Alagarsamy, Mohaideen Thasthagir Sulthana, Jayaprakash Shanmugam, Pottabathula Shyam Sundar, Bandi Narendhar, Viswas Raja Solomon, Kasam Manasa, Pasula Rajkumar, Erukala Preethi, Siva Srujana.
Since November 2019, no cost-effective and potential small drug molecule has been discovered against the SARS-CoV2 pandemic. The major disadvantage of conventional synthesis is the laborious research time for discovery and development with
a huge economy that is not easily met by current pandemic conditions. The main aim of this study is to discover and identify the
most effective and promising molecules against the three targets of SARS-CoV-2, such as protease, spike protein and RdRp, via
molecular docking screening of various phytochemicals from Rosa Centifolia. The binding affinities were studied using a structurebased drug design of molecular docking. The study results showed that most constituents possess good affinity towards the target
than standard drug N3 inhibitor. Among 27 compounds, multiflorin B showed the highest binding energies of -6.975, and -5.471
kcal/mol against protease and RdRp targets, respectively. The compound sabinene showed good interaction with spike protein with
a docking score of -4.449 kcal/mol. Molecular ADMET profile estimation showed that the docked phytochemicals are safe. The
present study indicates that the various active phytochemical constituents of Rosa Centifolia could inhibit SARS-CoV-2.
Key words: Rosa Centifolia, Mpro-target, Insilico docking studies, SARS-CoV-2, ADMET