Virtual Screening of Natural Compounds Against Six Protein Receptors Coded by The SARS-CoV-2 Genome

Abstract

Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) is the virus that causes Coronavirus 2019 (COVID-19). To date, there has been no proven effective drug for the treatment or prevention of COVID-19. A study on developing inhibitors for this virus is carried out using molecular docking simulation methods. 3CL-Pro, PL-Pro, Helicase, N, E, and M protein were used as protein targets. Autodock Vina, Autodock 4.2, and PSOVina were used in this study. This study aims to obtain a model of ligands interactions of active natural compounds against the receptor protein encoded by the SARS-CoV-2 genome and their free binding energy to propose active compounds from natural products that have potential as a drug for COVID-19. Corilagin (-14,42 kcal/mol), Scutellarein 7-rutinoside (-13,2 kcal/mol), Genistein 7-O-glucuronide (-10,52 kcal/mol), Biflavonoid-flavone base + 3O (-11,88 and -9,61 kcal/mol), and Enoxolone (-6,96 kcal/mol) has the best free energy value at each protein target indicating that the compound has the potential as a viral protein inhibitor for further investigation. This research is limited to computer simulations, where the results obtained are still a prediction.

In Silico Study: ACE Inhibitory Activity as a Marine Animal Fatty Acid Antihypertensive Candidate

“…The results were complex stability values (binding affinity), where lower values indicate greater stability. The binding affinity of fatty acids was then compared to the control drug captopril to identify potential compounds (Awaluddin et al, 2023). The results of the molecular docking analysis were presented in Table 1, indicating that all seven fatty acids as ligands exhibit inhibitory activity on the ACE receptor, as evidenced by their negative binding affinity values.…”