Screening and Druggability Analysis of Marine Active Metabolites against SARS-CoV-2: An Integrative Computational Approach

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infections have triggered a recent pandemic of disease and affected almost every country all over the world. A large amount natural bioactive compounds are under clinical investigation for various diseases. In particular, marine gaining more attention in new drug development process. The present study aimed to identify potential marine-derived inhibitors against target proteins COVID-19 using computational approach. Currently, 16 clinical-level were selected screening 4 SARS-CoV-2 main proteases. Computational resulted from best candidates each based on binding affinity scores amino acid interactions. Among these, five compounds, namely, chrysophaentin (−6.6 kcal/mol), geodisterol sulfates hymenidin (−6.4 plinabulin tetrodotoxin (−6.3 kcal/mol) expressed minimized energy molecular interactions, such as covalent hydrophobic with SARS CoV-2 protease. Using dynamic studies, root-mean-square deviation (RMSD), fluctuation (RMSF), radius gyration (ROG), hydrogen bond (H-Bond) values calculated protease docked complex. Additionally, silico drug-likeness pharmacokinetic property assessments demonstrated favorable druggability. These results suggest that capable fighting SARS-CoV-2. Further vitro vivo studies need be carried out confirm their inhibitory potential.