Diabetes

Faminu, Femi

doi:10.1097/01.nurse.0000549727.37810.3d

Cited by 1 publication

(1 citation statement)

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“…Diabetes is distinguished by chronic hyperglycemia (High blood glucose level) and the occurrence of microangiopathic problems such as neuropathy, nephropathy along with retinopathy and cardiovascular diseases [1]. Executing lifestyle changes can be a substantial challenge for patients with diabetes [2]. Besides, diabetes is supposed to become the seventh leading cause of death worldwide in next decade based on World Health Organization (WHO) report [3].…”

Section: Introductionmentioning

confidence: 99%

3D-QSAR Analysis and Molecular Docking Studies on 3-Arylcoumarin Derivatives as Potential α- Glucosidase Inhibitors

Gupta¹,

Js²

2020

Med Chem

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α-glucosidase inhibitors (AGI) are the structural moieties that are found to be of utmost importance in the fields of pharmacy and which involves delaying the absorption of carbohydrates by blocking of alpha-glucosidase enzyme in the brush border of small intestine and plays an important role in constituting a promising therapeutic class against diabetic disease (Type II). In this study, the three-dimensional quantitative structure-activity relationship (3D-QSAR) and docking models were developed using Fujito-Ban analysis in VALSTAT software and Molegro Virtual Docker 6.0. The theoretical models were generated from 29 3-arylcoumarin inhibitors of α-glucosidase. A robust QSAR model with good prediction in internal and external verification was constructed, where r2 and q2 were 0.821 and 0.646 respectively. The QSAR study suggested that substitution of group at R1 position on 3-arylcoumarin ring with electron withdrawing group favourable for the anti-diabetic activity. Molecular docking studies were performed with the coordinates of the α-glucosidase crystal structure (PDB ID: 3WY2), as the results we found that the ligands would form the hydrogen bond interactions with Asp 202, Arg 400 and Glu 271 of the protein receptor generally. For better α-glucosidase inhibitory activity, dipole seems to give good results. These results of the QSAR analysis and molecular docking provided some useful information for designing new and effective α-glucosidase inhibitors in significance of stability and the binding interaction between ligand the receptor site by considering the validation parameters.

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Section: Introductionmentioning

confidence: 99%