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首页> 外文期刊>Journal of Physical Chemistry & Biophysics >In Silco Screening of Parkia biglobosa Fatty Acids as Inhibitors of????-Glucosidase, Aldehyde Reductase (ALR1) and Aldose Reductase (ALR2)Enzymes
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In Silco Screening of Parkia biglobosa Fatty Acids as Inhibitors of????-Glucosidase, Aldehyde Reductase (ALR1) and Aldose Reductase (ALR2)Enzymes

机译：在Parkia biglobosa脂肪酸的Silco筛选中，作为β-葡糖苷酶，醛还原酶（ALR1）和醛糖还原酶（ALR2）酶的抑制剂

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Diabetes mellitus is a world health problem with high mortality and morbidity due to the complications; as a result of increased level of glucose concentration. The search for new antidiabetic drugs from natural products has been on increase. Though discovery of drug is time consuming with numerous challenges, therefore, in silico screening is now being used for the preclinical search and development of drugs within limited time. In this study, fatty acids determined from P. biglobosa seeds were screened in silico via molecular docking against α-glucosidase, ALR1 and ALR2 enzymes linked to type 2 diabetes mellitus complications using AutoDock Vina. These enzymes play different roles in glucose metabolism and associated to diabetes complications development. The results obtained from the docking studies revealed that docked ligands (fatty acid) bind firmly to the enzymes with the binding energy in the range of -4.12 Kcal mol-1 to -13.61 Kcal mol-1. Inhibition constant obtained for α-glucosidase was in micromolar and nanomolar for both ALR1 and ALR2 enzymes. Docking analysis showed different orientations of the ligands inside the active pocket of the enzymes, of all the ligands, linoleic acid forms perfect orientation with different amino acid residues of all the enzymes via hydrogen bonding formation when compared to the rest of fatty acids.
机译：糖尿病是世界卫生问题，由于并发症而导致高死亡率和高发病率。由于葡萄糖浓度水平升高。从天然产物中寻找新的抗糖尿病药物的需求正在增加。尽管发现药物很费时，并且面临许多挑战，但是，计算机筛查现已用于有限时间内的临床前搜索和药物开发。在这项研究中，使用AutoDock Vina通过分子对接技术，对大叶白头翁种子中确定的脂肪酸进行了筛选，筛选出与2型糖尿病并发症相关的α-葡萄糖苷酶，ALR1和ALR2酶。这些酶在葡萄糖代谢中起不同的作用，并与糖尿病并发症的发展有关。从对接研究获得的结果表明，对接的配体（脂肪酸）以-4.12 Kcal mol-1至-13.61 Kcal mol-1的结合能牢固地与酶结合。对于ALR1和ALR2酶，α-葡萄糖苷酶的抑制常数均为微摩尔和纳摩尔。对接分析表明，在酶的活性口袋中配体的取向不同，在所有配体中，亚油酸与所有其他脂肪酸相比都通过氢键形成与所有酶的不同氨基酸残基形成了完美的取向。

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