MOLECULAR DOCKING STUDIES OF BETULINIC ACID AND ITS STRUCTURALLY MODIFIED DERIVATIVES AS POTENTIAL INHIBITORS OF COVID-19 MAIN PROTEASE PROTEIN

COVID-19 was announced as pandemic disease in worldwide by WHO on 11th March 2020 and the most common cause of death worldwide now-a-days However, no exact medication was designed and approved by the FDA yet;many pharmaceutically active compounds have been synthesized to attenuate the incidences of COVID-19 as alternative therapies To overcome these shaft lines we would like to introduce natural origin products Betulinic acid (Bet A) is naturally occurring product having a pentacyclic triterpene nucleus with the broad spectrum of biological and pharmacological activities like, antiviral, anti-HIV, antibacterial, anti-inflammatory, anthelmintic, anticancer, antimalarial, activities SARS-COV-2 consist the main protease protein PDB ID: 6LU7, which plays a potential role in COVID-19 viral replication Therefore this experiment was designed by software (Autodock tool 1 5 6), Patch dock and Discovery studio 2017 R2 client Results of molecular docking simulation with 6LU7 and its structurally modified compounds Bet (Al), Bet (A2), Bet (A3), Bet (A4), Bet (A5), Bet (A6), Bet (A7), Bet (A8) and Bet (A9) revealed that Bet (A8) was better binding affinity (-11 53 Kcal/mol) among all modifications including pure Bet A Bet (A8) interact with GLY 274, LEU 287, MET 276, LEU 286 amino acid and form 2 hydrogen bonds representing most stable and strong complex with 6LU7 Despite this the most recommended potential inhibitors of COVID-19 main protease were Bet (A3) and Bet (A4) Further future research is necessary for the optimization of natural modified compounds