In Silico Identification of Lepiotaprocerin C as a Promising PIM-1 Kinase Inhibitor: An Integrated Docking, Molecular Dynamics, MM/PBSA, QSAR, and ADMET Study.

ABSTRACT: Proviral Integration site for Moloney murine leukemia virus-1 (PIM-1) kinase, a serine/threonine kinase overexpressed in various malignancies, plays a critical role in promoting cell survival and proliferation, making it a promising target for anticancer therapy. This study employed an integrated in silico approach to evaluate Lepiotaprocerin derivatives (A to L) from Macrolepiota procera as potential PIM-1 inhibitors. Molecular docking of 12 Lepiotaprocerins revealed Lepiotaprocerin C as the most potent compound, exhibiting superior binding affinity (-11.4 kcal/mol) compared with the reference inhibitor AZD1208. Binding site validation using CASTp, PrankWeb, and blind docking confirmed the ATP-binding pocket as the active cavity. The Lepiotaprocerin C-PIM-1 complex demonstrated enh

SUBMITTER: Ks K 

PROVIDER: S-EPMC12796144 | biostudies-literature | 2026

REPOSITORIES: biostudies-literature