Identification of human phosphoglycerate mutase 1 (PGAM1) inhibitors using hybrid virtual screening approaches.

ABSTRACT: PGAM1 plays a critical role in cancer cell metabolism through glycolysis and different biosynthesis pathways to promote cancer. It is generally known as a crucial target for treating pancreatic ductal adenocarcinoma, the deadliest known malignancy worldwide. In recent years different studies have been reported that strived to find inhibitory agents to target PGAM1, however, no validated inhibitor has been reported so far, and only a small number of different inhibitors have been reported with limited potency at the molecular level. Our in silico studies aimed to identify potential new PGAM1 inhibitors that could bind at the allosteric sites. At first, shape and feature-based models were generated and optimized by performing receiver operating characteristic (ROC) based enrichment st

SUBMITTER: Yousaf N 

PROVIDER: S-EPMC10084823 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature