Anti-COVID-19 terpenoid from marine sources: A docking, admet and molecular dynamics study.

ABSTRACT: Traditional medicines contain natural products (NPs) as main ingredient which always give new direction and paths to develop new advanced medicines. In the COVID-19 pandemic, NPs can be used or can help to find new compound against it. The SARS coronavirus-2 main protease (SARS CoV-2 M^pro) enzyme, arbitrate viral replication and transcription, is target here. The study show that, from the electronic features and binding affinity of all the NPs with the enzyme, the compounds with higher hydrophobicity and lower flexibility can be more favorable inhibitor. More than fifty NPs were screened for the target and one terpenoid (T3) from marine sponge Cacospongia mycofijiensis shows excellent SARS CoV-2 M^pro inhibitory activity in comparison with known peptide based in

SUBMITTER: Sepay N 

PROVIDER: S-EPMC7547581 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature