Searching glycolate oxidase inhibitors based on QSAR, molecular docking, and molecular dynamic simulation approaches.

ABSTRACT: Primary hyperoxaluria type 1 (PHT1) treatment is mainly focused on inhibiting the enzyme glycolate oxidase, which plays a pivotal role in the production of glyoxylate, which undergoes oxidation to produce oxalate. When the renal secretion capacity exceeds, calcium oxalate forms stones that accumulate in the kidneys. In this respect, detailed QSAR analysis, molecular docking, and dynamics simulations of a series of inhibitors containing glycolic, glyoxylic, and salicylic acid groups have been performed employing different regression machine learning techniques. Three robust models with less than 9 descriptors-based on a tenfold cross (Q² _CV) and external (Q² _EXT) validation-were found i.e., MLR1 (Q² _CV = 0.893, Q²

SUBMITTER: Cabrera N 

PROVIDER: S-EPMC9675741 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature