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在神经炎症背景下阿司匹林与pde7b的分子建模和对接分析。

Molecular modeling and docking analysis of aspirin with pde7b in the context of neuro-inflammation.

作者信息

Balasundaram Arthi, David Darling Chellathai

机构信息

Department of Pharmacology, Sri Ramachandra Medical College and Research Institute, Sri Ramachandra Institute of Higher Education and Research (DU), Porur, Chennai-116, Tamil Nadu, India.

出版信息

Bioinformation. 2020 Feb 29;16(2):183-188. doi: 10.6026/97320630016183. eCollection 2020.

DOI:10.6026/97320630016183
PMID:32405171
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7196167/
Abstract

The PDE7B gene encodes 3'5'-cyclic nucleotide phosphodiesterase (PDE) and a known target in cognitive impairments. Therefore, it is of interest to design and development of potential inhibitors with PDE7B with improved binding features. We document that the amino acid residues such as H186, K190, and G113 of PDE7B protein showed crucial interactions with aspirin for further consideration in this context.

摘要

PDE7B基因编码3',5'-环核苷酸磷酸二酯酶（PDE），是认知障碍的一个已知靶点。因此，设计和开发具有改善结合特性的PDE7B潜在抑制剂具有重要意义。我们记录了PDE7B蛋白的H186、K190和G113等氨基酸残基与阿司匹林显示出关键相互作用，以供在此背景下进一步研究。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f4e/7196167/db404c61fa28/97320630016183F5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f4e/7196167/452a49b11787/97320630016183F1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f4e/7196167/a0b815da5820/97320630016183F2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f4e/7196167/28ca18349b23/97320630016183F3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f4e/7196167/2caaa26453cf/97320630016183F4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f4e/7196167/db404c61fa28/97320630016183F5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f4e/7196167/452a49b11787/97320630016183F1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f4e/7196167/a0b815da5820/97320630016183F2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f4e/7196167/28ca18349b23/97320630016183F3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f4e/7196167/2caaa26453cf/97320630016183F4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0f4e/7196167/db404c61fa28/97320630016183F5.jpg

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Ann Transl Med. 2018 Jun;6(11):218. doi: 10.21037/atm.2018.03.26.
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SWISS-MODEL: homology modelling of protein structures and complexes.SWISS-MODEL：蛋白质结构和复合物的同源建模。
Nucleic Acids Res. 2018 Jul 2;46(W1):W296-W303. doi: 10.1093/nar/gky427.
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