Rational design of selective HDAC2 inhibitors for liver cancer treatment: computational insights into the selectivity mechanism through molecular dynamics simulations and QM/MM calculations-Reference-Cited by-同舟云学术

Rational design of selective HDAC2 inhibitors for liver cancer treatment: computational insights into the selectivity mechanism through molecular dynamics simulations and QM/MM calculations

Published:2021 Issue:32 Volume:23 Page:17576-17590
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Yang Ye¹²³^ORCID,Hu Baichun¹²³^ORCID,Yang Yi¹²³^ORCID,Gong Kaihua¹²³^ORCID,Wang Huibin¹²³^ORCID,Guo Qi¹²³,Tang Xinjie¹²³^ORCID,Li Yujuan⁴^ORCID,Wang Jian¹²⁵^ORCID

Affiliation:

1. Key Laboratory of Structure-Based Drug Design & Discovery, Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, Liaoning 110016, China

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

3. School of Pharmacy, Shenyang Pharmaceutical University, Shenyang 110016, China

4. School of Medical Devices, Shenyang Pharmaceutical University, Shenyang 110016, China

5. School of Pharmaceutical Engineering, Shenyang Pharmaceutical University, Shenyang 110016, China

Abstract

The comprehensive elucidation of the selectivity mechanism towards HDAC2 over HDAC8 would guide rational design of selective HDAC2 inhibitors for liver cancer treatment.

Funder

Department of Education of Liaoning Province

Overseas Expertise Introduction Project for Discipline Innovation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP02264D

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