Rational Design of Novel Inhibitors of α-Glucosidase: An Application of Quantitative Structure Activity Relationship and Structure-Based Virtual Screening.

ABSTRACT: α-Glucosidase is considered a prime drug target for Diabetes Mellitus and its inhibitors are used to delay carbohydrate digestion for the treatment of diabetes mellitus. With the aim to design α-glucosidase inhibitors with novel chemical scaffolds, three folds ligand and structure based virtual screening was applied. Initially linear quantitative structure activity relationship (QSAR) model was developed by a molecular operating environment (MOE) using a training set of thirty-two known inhibitors, which showed good correlation coefficient (r² = 0.88), low root mean square error (RMSE = 0.23), and cross-validated correlation coefficient r² (q² = 0.71 and RMSE = 0.31). The model was validated by predicting the biological activities of the test set which depi

SUBMITTER: Halim SA 

PROVIDER: S-EPMC8158765 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature