3D-QSAR, molecular docking, and molecular dynamics simulation study of thieno[3,2-b]pyrrole-5-carboxamide derivatives as LSD1 inhibitors.

ABSTRACT: Histone Lysine Specific Demethylase 1 (LSD1) is overexpressed in many cancers and becomes a new target for anticancer drugs. In recent years, small molecule inhibitors with various structures targeting LSD1 have been reported. Here we report the binding interaction modes of a series of thieno[3,2-b]pyrrole-5-carboxamide LSD1 inhibitors using molecular docking, and three-dimensional quantitative structure-activity relationships (3D-QSAR). Comparative molecular field analysis (CoMFA q ² = 0.783, r ² = 0.944, r _pred ² = 0.851) and comparative molecular similarity indices analysis (CoMSIA q ² = 0.728, r ² = 0.982, r _pred ² = 0.814) were used to establish 3D-Q

SUBMITTER: Xu Y 

PROVIDER: S-EPMC9049714 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature