Discovery of new oxadiazolo pyridine derivatives as potent ghrelin O-acyltransferase inhibitors using molecular modeling techniques.

ABSTRACT: Diabesity is a major global health concern, and ghrelin O-acyltransferase (GOAT) acts as an important target for the development of new inhibitors of this disease. The present work highlights a detailed QSAR study using QSARINS software, which provides an excellent model equation using descriptors. Here, the best model equation developed has two variables, namely MLFER_E and XlogP, with statistical parameters R² = 0.8433, LOF = 0.0793, CCC_tr = 0.915, Q²_LOO = 0.8303, Q²_LMO = 0.8275, CCC_cv = 0.9081, R²_ext = 0.7712, and CCC_ext = 0.8668. A higher correlation of the key structural fragments with activity is validated by the developed QSAR model. Furthermore, molecular docking helped us

SUBMITTER: Sarkar K 

PROVIDER: S-EPMC10632319 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature