QSAR modelling and docking analysis of some thiazole analogues as alfa-glucosidase inhibitors

Muhammad Tukur Ibrahim; Adamu Uzairu; Gideon Adamu Shallangwa; Sani Uba

doi:10.18540/jcecvl5iss3pp0257-0270

Autores

Muhammad Tukur Ibrahim Ahmadu Bello University
Adamu Uzairu Ahmadu Bello University, Zaria
Gideon Adamu Shallangwa Ahmadu Bello University, Zaria
Sani Uba Ahmadu Bello University, Zaria

DOI:

https://doi.org/10.18540/jcecvl5iss3pp0257-0270

Palavras-chave:

QSAR, Molecular modelling, docking, Diabetes

Resumo

QSAR modelling and docking studies on 45 thiazole analogues were carried out. The studied compounds in this research were optimized adopting DFT method at B3LYP function with a 6-31G* basis set. The QSAR models were generated in material studio by MLR analysis (GFA method). Based on its statistical fitness, the first model was selected and chosen as the studied model and assessed with R² = 0.906134, R²_adj = 0.89049, Q²_cv = 0.86149 and R² _pred = 0.82581. The ligand with the highest binding energy of -11.0 kcal/mol among the other ligands was ligand 13 as indicated by the molecular docking. The standard drug (acarbose) was also docked to the binding pocket of alfa-glucosidase with -9.5kcal/mole docking score. The most active compound was found to be better than standard drug. The outcome of this findings paved way for predicting novel ?-glucosidase inhibitors having improved potency toward the target enzyme.

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