In silico design of enzyme α-amylase and α-glucosidase inhibitors using molecular docking, molecular dynamic, conceptual DFT investigation and pharmacophore modelling. Issue 14 (22nd September 2022)

• Record Type: Journal Article
• Authors: Chenafa, Hadjer; Mesli, Fouzia; Daoud, Ismail; Achiri, Radja; Ghalem, Said; Neghra, Abdelhak
• Is Part Of: Journal of biomolecular structure & dynamics. Volume 40:Issue 14(2022)
• Page Start: 6308
• Page End: 6329
• Publication Date: 2022-09-22
• Subjects: DFT -- flavonoids -- molecular docking -- molecular dynamic -- phenolics acids -- type 2 diabetes; Biomolecules -- Periodicals; Molecular structure -- Periodicals; Molecular Biology -- Periodicals; Biomechanics -- Periodicals; 572
• DOI: 10.1080/07391102.2021.1882340
• Languages: English
• ISSNs: 0739-1102

Abstract

Abstract: Type 2 diabetes mellitus (T2DM) is characterized by elevated blood glucose levels and can lead to serious complications such as nephropathy, neuropathy, retinopathy and cardiovascular disease. The aim of this work is to identify and investigate the inhibition mechanism of natural flavonoids and phenolics acids against, the α-amylase (αA) and α-glucosidase (αG). Therefore, we used different approaches; such as conceptual DFT and pharmacophore mapping in addition to molecular mechanics, dynamics and docking simulations. Whereas, a close agreement was found out to decide that Linarin (Flavones) provides more optimized inhibition of αA and αG enzymes. Our results have shown that Linarin could be useful as preventative agent, and possibly therapeutic modality for the treatment of metabolic diseases. Communicated by Ramaswamy H. Sarma