Molecular Docking of Cryptoconcatones to α-Tubulin and Related Pironetin Analogues.

ABSTRACT: Cryptoconcatones A-L represent a series of 12 dihydropyrone derivatives isolated from the evergreen tree Cryptocarya concinna Hance, which is well distributed in southeast Asia. The lead compound in the series, cryptoconcatone L, has revealed antiproliferative activity against cultured cancer cells but its mechanism of action remains unknown. Based on a structural analogy with the anticancer natural product pironetin, which is well known for binding covalently to α-tubulin and for functioning as a microtubule polymerization inhibitor, we investigated the interaction of cryptoconcatones with tubulin dimers using molecular docking. The α-tubulin binding capacity of each compound was quantified (through calculation of the empirical energy of interaction ΔE) and structure-binding

SUBMITTER: Vergoten G 

PROVIDER: S-EPMC9860703 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature