Exploring the stability of inhibitor binding to SIK2 using molecular dynamics simulation and binding free energy calculation-Reference-Cited by-同舟云学术

Exploring the stability of inhibitor binding to SIK2 using molecular dynamics simulation and binding free energy calculation

Published:2021 Issue:23 Volume:23 Page:13216-13227
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Shi Mingsong¹²³⁴,Zhao Min¹²³⁴,Wang Lun¹²³⁴,Liu Kongjun¹²³⁴,Li Penghui⁵⁶⁷³⁴,Liu Jiang¹²³⁴,Cai Xiaoying¹²³⁴,Chen Lijuan¹²³⁴,Xu Dingguo⁵⁶⁷³⁴^ORCID

Affiliation:

1. State Key Laboratory of Biotherapy/Collaborative Innovation Center of Biotherapy and Cancer Center

2. West China Hospital of Sichuan University

3. Chengdu

4. China

5. College of Chemistry

6. MOE Key Laboratory of Green Chemistry and Technology

7. Sichuan University

Abstract

The detailed interactions between SIK2 and four inhibitors, HG-9-91-01, KIN112, MRT67307, and MRT199665, were studied using molecular docking, molecular dynamics simulation, binding free energy calculation, and interaction fingerprint analysis.

Funder

National Natural Science Foundation of China

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/D1CP00717C

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