GC–MS and ADME profile analysis of Carcinoscorpius rotundicauda bioactive compounds and their potential as COVID-19 antiviral

Abstract

Background Carcinoscorpius rotundicauda is a species of horseshoe crab that is rarely studied. This animal is often used as part of the blood as a medical sterilization material. This study aims to identify the content of bioactive compounds and their bioactivity as an antiviral for COVID-19. The stages of this research include extraction, GC–MS analysis, molecular docking analysis, and ADME analysis. Results The results showed that in the ethyl acetate extract of the meat, there were 13 bioactive compounds with dominant compound which is propanoic acid (32.15%). Based on molecular docking, one potential compound was found as an antiviral for COVID-19 ACE2, 3CLpro, and RdRp inhibitor, namely 2-methyl-5-(4′-methyl phenyl)sulfonyl-4-nitroimidazole. The druglikeness and ADME compound profile shows support as an excellent oral drug compound. Conclusions Carcinoscorpius rotundicauda has potential as an inhibitor of ACE2, RdRp, and 3CLpro receptor as an anti-SARS-CoV-2. Further research, such as in vitro and in vivo, is still needed to develop its potential as a COVID-19 antiviral.