Uncovering the selectivity mechanism of phosphodiesterase 7A/8A inhibitors through computational studies-Reference-Cited by-同舟云学术

Uncovering the selectivity mechanism of phosphodiesterase 7A/8A inhibitors through computational studies

Published:2024 Issue:15 Volume:26 Page:11770-11781
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Wang Zhijian¹,Wang Shizun¹^ORCID,Wang Hanxun¹^ORCID,Hu Baichun¹^ORCID,Qi Zhuo¹,Zhang Yaming¹,Song Pengfei¹,Cai Qingkui¹,Yang Huali¹²,Wang Jian¹²³^ORCID

Affiliation:

1. School of Pharmaceutical Engineering, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China

2. Key Laboratory of Structure-Based Drug Design and Discovery of Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, People's Republic of China

3. Key Laboratory of Intelligent Drug Design and New Drug Discovery of Liaoning Province, Shenyang Pharmaceutical University, Shenyang 110016, China

Abstract

We explored the selective inhibitory effects of two compounds through molecular docking, MD, Ala scanning, MM-GBSA. Phe384, Leu401, Gln413 contribute the selectivity towards PDE7A. Asn729, Gln778, and Phe781 contribute the selectivity towards PDE8A.

Funder

Scientific Research Fund of Liaoning Provincial Education Department

Overseas Expertise Introduction Project for Discipline Innovation

National Natural Science Foundation of China

Shenyang Pharmaceutical University

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D3CP03913G

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