Bioactive Secondary Metabolites to Combat Diabetic Complications: Evidenced from in Silico Study

H. Hasnat, Suriya Akter Shompa, Fahmida Tasnim Richi, M. M. Islam, Mehedi Hasan Suman, N. U. Ahmed, S. Ashrafi, A. Zaman, Tanoy Saha, Md. Ashraful Islam, Safaet Alam
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Abstract

Diabetes mellitus (DM) is a condition characterized by excessive blood sugar levels, which have recently reached the level of a pandemic. There are various side effects of each drug to treat this condition. Molecular docking is a modern concept for computer-aided drug designing. Using this technique several potential antidiabetic phytocompounds are evaluated against three target receptors including GLUT-3, PPARγ and α-amylase related to DM. These compounds' ADMET and drug-likeliness characteristics have also been assessed to determine potential drug candidacy. Most of the compounds exhibited magnificent binding affinity against these targets, especially compounds 30 and 27 have shown great affinity against GLUT-3 with values of -11.2 and -10.2 Kcal/mol respectively. Where compound 37 has the highest binding affinity (-9.1 Kcal/mol) against PPARγ. Also, with values of -11.6 and -10.8 Kcal/mol respectively compounds 38 and 12 notably bind with α-amylase. Moreover, all of these compounds have magnificent results on ADMET and drug-likeliness studies, in particular, compound 29 has shown high affinity against all of these receptors, explored 0.55% bioavailability score, no toxicity and high absorptivity. Although these compounds have undergone a preliminary drug discovery study, more research must be done to determine their precise mechanism of action against DM. Bangladesh Pharmaceutical Journal 26(2): 167-184, 2023 (July)
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抗糖尿病并发症的生物活性次生代谢物:来自计算机研究的证据
糖尿病是一种以血糖水平过高为特征的疾病,最近已达到大流行的程度。治疗这种疾病的每种药物都有不同的副作用。分子对接是计算机辅助药物设计的一个现代概念。利用该技术,几种潜在的抗糖尿病植物化合物针对三种靶受体进行了评估,包括与糖尿病相关的GLUT-3、PPARγ和α-淀粉酶。这些化合物的ADMET和药物可能性特性也被评估,以确定潜在的候选药物。大多数化合物对这些靶点表现出良好的结合亲和力,特别是化合物30和27对GLUT-3的亲和力分别为-11.2和-10.2 Kcal/mol。其中化合物37对PPARγ具有最高的结合亲和力(-9.1 Kcal/mol)。化合物38和化合物12与α-淀粉酶的结合值分别为-11.6和-10.8 Kcal/mol。此外,这些化合物在ADMET和药物可能性研究中都取得了令人满意的结果,特别是化合物29对所有这些受体都表现出高亲和力,生物利用度评分为0.55%,无毒,吸收率高。尽管这些化合物已经经过了初步的药物发现研究,但还需要进行更多的研究来确定它们对dm的确切作用机制。孟加拉国药学杂志26(2):167-184,2023 (7)
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