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米托蒽醌及其卤代衍生物对DNA拓扑异构酶IIα（TOP2A）的抑制作用：密度泛函与分子对接联合研究

Inhibition of DNA Topoisomerase Type IIα (TOP2A) by Mitoxantrone and Its Halogenated Derivatives: A Combined Density Functional and Molecular Docking Study.

作者信息

Abu Saleh Md, Solayman Md, Hoque Mohammad Mazharol, Khan Mohammad A K, Sarwar Mohammed G, Halim Mohammad A

机构信息

Bangladesh Institute of Computational Chemistry and Biochemistry, 38 Green Road West, Dhaka 1205, Bangladesh; Department of Biochemistry and Molecular Biology, Jahangirnagar University, Dhaka 1342, Bangladesh.

Bangladesh Institute of Computational Chemistry and Biochemistry, 38 Green Road West, Dhaka 1205, Bangladesh.

出版信息

Biomed Res Int. 2016;2016:6817502. doi: 10.1155/2016/6817502. Epub 2016 Feb 15.

DOI:10.1155/2016/6817502
PMID:27088089
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC4754470/
Abstract

In this study, mitoxantrone and its halogenated derivatives have been designed by density functional theory (DFT) to explore their structural and thermodynamical properties. The performance of these drugs was also evaluated to inhibit DNA topoisomerase type IIα (TOP2A) by molecular docking calculation. Noncovalent interactions play significant role in improving the performance of halogenated drugs. The combined quantum and molecular mechanics calculations revealed that CF3 containing drug shows better preference in inhibiting the TOP2A compared to other modified drugs.

摘要

在本研究中，通过密度泛函理论（DFT）设计了米托蒽醌及其卤代衍生物，以探索其结构和热力学性质。还通过分子对接计算评估了这些药物抑制DNA拓扑异构酶IIα（TOP2A）的性能。非共价相互作用在提高卤代药物的性能方面发挥着重要作用。量子力学与分子力学相结合的计算结果表明，与其他修饰药物相比，含CF3的药物在抑制TOP2A方面表现出更好的选择性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d297/4754470/4db5932f8a6e/BMRI2016-6817502.003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d297/4754470/9551099c645b/BMRI2016-6817502.001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d297/4754470/cbd372d9dc39/BMRI2016-6817502.002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d297/4754470/4db5932f8a6e/BMRI2016-6817502.003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d297/4754470/9551099c645b/BMRI2016-6817502.001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d297/4754470/cbd372d9dc39/BMRI2016-6817502.002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d297/4754470/4db5932f8a6e/BMRI2016-6817502.003.jpg

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