QSAR Study of α-Glucosidase Inhibitors for Benzimidazole Bearing Bis-Schiff Bases Using CoMFA, CoMSIA, and Molecular Docking

Autor: Tahar Lakhlifi, Khalil El Khatabi, Abderrahmane Aggoram, Ilham Aanouz, Reda El-Mernissi, Soukaina Bouamrane, Abdelouahid Sbai, Ayoub Khaldan, Mohammed Bouachrine
Rok vydání: 2021
Předmět:
Zdroj: International Journal of Quantitative Structure-Property Relationships. 6:9-24
ISSN: 2379-7479
2379-7487
DOI: 10.4018/ijqspr.2021010102
Popis: A new class of benzimidazoles bearing bis-Schiff bases as α-glucosidase inhibitory was studied based on the combination of two computational techniques such as 3D-QSAR and molecular docking. The CoMFA and CoMSIA QSAR models were developed from fifteen compounds in the training set and four compounds in the test set giving Q2 values of 0.587 and 0.597 respectively, and R2 values of 0.970 and 0.990 respectively. The adapted alignment method with the suitable parameters resulted in reliable models. The CoMFA and CoMSIA contour maps allowed the authors to recognize regions where the activity can be increased or decreased by suitable substitutions. According to these contour maps they have proposed three new compounds with high predicted activities. Moreover, to confirm the stability of these newly designed molecules in the receptor with PDB: 3A4A, a Surflex-docking was applied.
Databáze: OpenAIRE