In silico drug docking and screening for the drug discovery of new tyrosinase inhibitors

Journal of Pharmacy Research Pub Date : 2013-07-01 DOI:10.1016/j.jopr.2013.06.021

Sapna S. Ingle, Chandrahas N. Khobragade

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引用次数: 2

Abstract

Aim

To investigate potent tyrosinase inhibitor by drug docking analysis.

Methods

The study involved the protein structure of tyrosinase of B. megaterium to investigate the drugs designed by Chem office and drug docking was performed by AutoDock to investigate QSAR activity of the drug.

Results

Tyrosinase is an important enzyme linked with disorders like Parkinson's, melanogenesis, and hyper pigmentation, and studies on selection tyrosinase inhibitor and its implication in drug therapy is an urgent need. We have investigated five drugs which showcased tyrosinase inhibitor activity when tested by QSAR analysis in AutoDock. Docking study was done with the tyrosinase of B. megaterium, and results highlighted potent binding affinity of the drugs with binding energy in the range of −06.00 kcal/mol. In view, designed drugs show potential as tyrosinase inhibitor and may be used further for study.

Conclusion

All five drugs docked successfully with binding energy in the range of −06.00 kcal/mol suggested significant results.

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对新型酪氨酸酶抑制剂进行药物对接和筛选

目的通过药物对接分析寻找有效的酪氨酸酶抑制剂。方法利用化学办公室设计的药物，对巨型白刺菌酪氨酸酶的蛋白质结构进行研究，并用AutoDock进行药物对接，考察药物的QSAR活性。结果酪氨酸酶是与帕金森病、黑色素形成、色素沉着等疾病相关的重要酶，迫切需要研究酪氨酸酶抑制剂的选择及其在药物治疗中的意义。我们研究了五种在AutoDock中通过QSAR分析显示酪氨酸酶抑制剂活性的药物。与巨芽孢杆菌的酪氨酸酶进行对接研究，结果表明药物具有较强的结合亲和力，结合能在−06.00 kcal/mol范围内。因此，所设计的药物具有作为酪氨酸酶抑制剂的潜力，并可用于进一步的研究。结论5种药物均成功对接，结合能均在- 06.00 kcal/mol范围内，效果显著。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Journal of Pharmacy Research

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