Identification of bioactive compounds of Zanthoxylum armatum as potential inhibitor of pyruvate kinase M2 (PKM2): Computational and virtual screening approaches.

ABSTRACT: PKM2 (Pyruvate kinase M2) is the isoform of pyruvate kinase which is known to catalyse the last step of glycolysis that is responsible for energy production. This specific isoform is known to be highly expressed in certain cancerous conditions. Considering the role of this protein in various cancer conditions, we used PKM2 as a target protein to identify the potential compounds against this target. In this study, we have examined 96 compounds of Zanthoxylum armatum using an array of computational and in silico tools. The compounds were assessed for toxicity then their anticancer potential was predicted. The virtual screening was done with molecular docking followed by a detailed examination using molecular dynamics simulation. The majority of the compounds showed a higher probabilit

SUBMITTER: Afzal M 

PROVIDER: S-EPMC10943388 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature