Exploring marine-derived compounds for MET signalling pathway inhibition in cancer: integrating virtual screening, ADME profiling and molecular dynamics investigations

In this study, we screened 47,450 natural compounds derived from marine sources within the CMNPD database against the Met crystal structure. By employing HTVS, SP, and XP docking modes, we identified three compounds (CMNPD17595, CMNPD14026, and CMNPD19696) that outperformed a reference molecule in binding affinity to the Met structure. These compounds demonstrated desirable ADME properties. Molecular Dynamics (MD) simulations for 200 ns confirmed the stability of their interactions with Met. Our findings highlight CMNPD17595, CMNPD14026, and CMNPD19696 as potential inhibitors against Met-dependent cancers. Additionally, these compounds offer new avenues for drug development, leveraging their inhibitory effects on Met to combat carcinogenesis.PMID:38014514 | DOI:10.1080/1062936X.2023.2284917

Source: SAR and QSAR in Environmental Research - November 28, 2023 Category: Environmental Health Authors: A A Alzain F A Elbadwi S G A Mohamed K S A Kushk R I Bafarhan S A Alswiri S N Khushaim H G A Hussein M Y A Abuhajras G A Mohamed S R M Ibrahim Source Type: research