In Silico Prediction of Antidiabetic Activity of Phytoconstituents of Pterocarpus Marsupium Targeting α-Amylase Enzyme

K. Danao, Shruti Kale, Vijayshri Rokde, Deweshri Nandurkar, U. Mahajan, Nitin G Dumore, Atul R. Bendale, V. Naphade, A. Tatode
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引用次数: 1

Abstract

ABSTRACT: Background Diabetes is characterized by a metabolic imbalance of blood sugar levels. α-amylase enzyme hydrolyzed starch into glucose units. Current therapy has significant side effects. Current investigation of in silico antidiabetic evaluation of phytoconstituents of Pterocarpus marsupium targeting α-amylase. Methods In silico studies were investigated to determine the binding affinity of phytoconstituents of Pterocarpus marsupium in additional with the crystal structure of α-amylase (PDB ID: 3BC9) with help of Pyrx in autodock vina software. Further, investigate the amino acid interaction residue and impacts on the inhibitory potential of the active phytoconstituents. Additionally, the pharmacokinetics and SwissADME and pkCSM were used as online servers for the toxic effects research. Further, studied the pocket region of amino acid for the binding of phytoconstituents using the Ramachandran plot. Result Molecular docking results proposed that pterostilbenes and liquirtigenin (-8.1 kcal/mol) had best docked against α-amylase as related to native ligand (-5.6 kcal/mol) and metformin (-5.3 kcal/mol). The active phytoconstituent has actively participated in interaction with the amino acid residue leads to blockage of α-amylase activity. Furthermore, the pharmacokinetic and In ADMET investigations, the phytoconstituents toxicological values are within allowable ranges. Conclusion The most promising outcome was revealed by the phytoconstituents of Pterocarpus marsupium that bind to α -amylase. However, it encourages the traditional practice of Pterocarpus marsupium and delivers vital information in drug development and clinical treatment. It promotes traditional approach of Pterocarpus marsupium and provides crucial knowledge for medical research and therapeutic care.
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以α-淀粉酶为靶点的有袋翼果植物成分抗糖尿病活性的计算机预测
摘要:背景糖尿病以血糖水平代谢失衡为特征。α-淀粉酶将淀粉水解成葡萄糖单位。目前的治疗有明显的副作用。以α-淀粉酶为靶点的有袋翼柏植物成分抗糖尿病的研究进展。方法利用autodock vina软件中的Pyrx软件,对有袋翼果(Pterocarpus marsupium)植物成分与α-淀粉酶(PDB ID: 3BC9)晶体结构的结合关系进行计算机研究。进一步研究氨基酸相互作用残留及其对活性植物成分抑制潜能的影响。此外,药代动力学和SwissADME和pkCSM作为在线服务器进行毒性效应研究。在此基础上,利用Ramachandran地块研究了与植物成分结合的氨基酸口袋区。结果与α-淀粉酶的分子对接结果表明,与天然配体(-5.6 kcal/mol)和二甲双胍(-5.3 kcal/mol)的对接效果最佳的是紫芪芪和甘草素(-8.1 kcal/mol)。活性植物成分积极参与氨基酸残基的相互作用,阻断α-淀粉酶活性。此外,药代动力学和In ADMET研究表明,植物成分的毒理学值在允许范围内。结论有袋翼果中与α -淀粉酶结合的植物成分是最有希望的研究方向。然而,它鼓励了有袋翼足猴的传统实践,并在药物开发和临床治疗中提供了重要的信息。它促进了有袋翼果的传统方法,并为医学研究和治疗护理提供了重要的知识。
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