替莫唑胺与碳酸酐酶xii的对接及分子动力学模拟

Asian Journal of Organic & Medicinal Chemistry Pub Date : 2020-12-31 DOI:10.14233/ajomc.2020.

R. Meenashi, K. Selvaraju, P. Jayalakshmi, P. Nidhin, A. D. Stephen

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引用次数: 0

摘要

通过对接研究，研究了替莫唑胺(一种广泛用于癌症治疗的烷基化剂)对碳酸酐酶XIII蛋白的抑制作用。采用分子动力学模拟方法对替莫唑胺在蛋白质环境中的稳定性进行了评价和分析。详细研究了替莫唑胺的拓扑结构和电荷密度变化，初步了解了替莫唑胺的药理作用。

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Docking and Molecular Dynamic Simulation of Temozolomide with Carbonic Anhydrase XIII

The effect of inhibition of temozolomide, an alkylating agent widely used in cancer treatments, with carbonic anhydrase XIII protein was investigated using docking studies. The stability of temozolomide in the protein environment was assessed and analyzed by molecular dynamics simulation. The topological and charge density variations of temozolomide were studied in detail to perceive the primary insight of the pharmaceutical actions.

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Asian Journal of Organic & Medicinal Chemistry

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