Structure based drug design and machine learning approaches for identifying natural inhibitors against the human αβIII tubulin isotype.

ABSTRACT: Microtubules (MTs) play a crucial role in mitosis and are composed of α-/β-tubulin heterodimeric subunits. In eukaryotes, eight α-tubulin and ten β-tubulin isotypes have been reported, each displaying tissue-specific expression patterns. Among them, the β_III-tubulin isotype is significantly overexpressed in various cancers and is closely associated with resistance to anticancer agents, making it an attractive target for cancer therapies. This study employed a comprehensive approach integrating structure-based drug design, machine learning, ADME-T and PASS biological property evaluations, molecular docking, and molecular dynamics simulations to identify potential natural compounds targeting the 'Taxol site' of the αβ_III-tubulin isotype. Screening of 89,399 compounds fr

SUBMITTER: Patil PA 

PROVIDER: S-EPMC12460642 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature