In-silico studies of some oxadiazoles derivatives as anti-diabetic compounds
Muhammad Tukur Ibrahim, Adamu Uzairu, Gideon Adamu Shallangwa, Abdulqadir Ibrahim · Journal of King Saud University - Science · 2018
An in-silico study was performed to investigate the anti-diabetic activities of 27 Oxadiazoles derivatives. The anti-diabetic compounds were optimized using Density Functional Theory (DFT) method utilizing B3LYP version with 6-31G ∗ basis set. Genetic Function Algorithm (GFA) was used to build four models. Model 1 was chosen as the best model, assessed and found to be statistically significant with LOF = 0.030552, R 2 = 0.9681, R 2 adj = 0.9567, Q 2 CV = 0.9364 and R 2 pred = 0.6969. The results of the molecular docking studies revealed that ligand 10, 13 and 15 have the highest docking scores of −9.9 kcal/mol among the co-ligands. This study has shown that the docking scores generated were in good agreement with the work reported by other researchers. The results of this study give room for designing new anti-diabetic compounds with better inhibitory activity against α-glucosidase, an enzyme that catalyzes the hydrolysis of carbohydrate to produce excess glucose.