In Silico Study of the Anti-MYC Potential of Lanostane-Type Triterpenes.

ABSTRACT: One of the most investigated molecular targets for anticancer therapy is the proto-oncogene MYC, which is amplified and thus overexpressed in many types of cancer. Due to its structural characteristics, developing inhibitors for the target has proven to be challenging. In this study, the anti-MYC potential of lanostane-type triterpenes was investigated for the first time, using computational approaches that involved ensemble docking, prediction of structural properties and pharmacokinetic parameters, molecular dynamics (MD), and binding energy calculation using the molecular mechanics-generalized born surface area (MM-GBSA) method. The analysis of physicochemical properties, druglikeness, and pharmacokinetic parameters showed that ligands ganoderic acid E (I), ganoderlactone

SUBMITTER: Oliveira JAC 

PROVIDER: S-EPMC11683602 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature