IN SILICO SCREENING OF SHORT CHAIN FATTY ACIDS FROM ALGAE TARGETING ACE2 RECEPTOR FOR SARS-CoV-2: MOLECULAR DOCKING AND MOLECULAR DYNAMICS SIMULATION

摘要

Algae contain numerious bioactive compounds.Some of these compounds and their secondary metabolites show antioxidant,antiviral,antiinflammatory and antifibrotic activities in vitro and in vivo.It is important for ethnopharmacology that algae can be used for the treatment of diseases.In this study,it was aimed to determine whether the SCFS formed as a result of the degradation of marine algae by microbiota can be effective in preventing the binding of SARS-CoV-2 virus between cellular ACE2 receptor via Spike protein by in silico methods.Molecular docking analyses of thirty-eight Short Chain Fatty Acids (SCFAs) from Algae were applied against ACE2 enzyme to define the mechanism of interaction at the molecular level.Furthermore,molecular dynamics simulation was exerted to probe the stability of angiotensin-converting enzyme 2 (ACE2) with the best selective compound 8.These studies have demonstrated that compound 8 showed selective inhibitory activity for ACE2.Based on this information,it may be possible to treat COVID-19 disease by developing more effective and selective ACE2 inhibitors.Combining the computational results,it is suggested that the reported complex may be a promising structure and maybe deserved more research as an antiviral drug.