Laboratory of Therapeutic Chemistry, Annaba, Algeria.
Department of Pharmacy, Faculty of Medicine, BADJI Mokhtar University of Annaba, Annaba, Algeria.
J Biomol Struct Dyn. 2022 Sep;40(14):6308-6329. doi: 10.1080/07391102.2021.1882340. Epub 2021 Feb 8.
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.
2 型糖尿病（T2DM）的特征是血糖水平升高，并可能导致严重的并发症，如肾病、神经病、视网膜病变和心血管疾病。这项工作的目的是确定和研究天然类黄酮和酚酸对α-淀粉酶（αA）和α-葡萄糖苷酶（αG）的抑制机制。因此，我们使用了不同的方法；例如，概念密度泛函理论和药效团映射，以及分子力学、动力学和对接模拟。然而，通过这些方法发现，圣草次苷（黄酮类）对αA 和 αG 酶的抑制作用更为优化。我们的结果表明，圣草次苷可能是一种有用的预防剂，并且可能是治疗代谢性疾病的治疗方法。由 Ramaswamy H. Sarma 传达。
