Molecular Docking Studies on the Anti-viral Effects of Compounds From Kabasura Kudineer on SARS-CoV-2 3CLpro

摘要: The COVID-19 has now been declared a global pandemic by the World Health Organization. No approved drug is currently available; therefore, an urgent need developed for any antiviral therapy COVID-19. Main protease 3CLpro of this novel Coronavirus (SARS-CoV-2) play critical role in disease propagation, and hence represent crucial target discovery. Herein, we have applied bioinformatics approach repurposing to identify possible potent inhibitors SARS-CoV-2 main proteases (6LU7). In search anti-COVID-19 compound, selected 145 phyto-compounds from Kabasura kudineer (KK), poly-herbal formulation recommended AYUSH which are effective against fever, cough, sore throat, shortness breath (similar SARS-CoV2-like symptoms). present study aims molecules natural products may inhibit acting on (3CLpro). Obtained results molecular docking showed that Acetoside (-153.06), Luteolin 7 -rutinoside (-134.6) rutin (-133.06), Chebulagic acid (-124.3), Syrigaresinol (-120.03), Acanthoside (-122.21), Violanthin (-114.9), Andrographidine C (-101.8), myricetin (-99.96), Gingerenone -A (-93.9), Tinosporinone (-83.42), Geraniol (-62.87), Nootkatone (-62.4), Asarianin (-79.94), Gamma sitosterol (-81.94) compounds KK plants giving better energy score compared synthetic drugs. Based binding score, suggest these can be tested used develop