Molecular docking and molecular dynamics simulation studies to identify potent AURKA inhibitors: assessing the performance of density functional theory, MM-GBSA and mass action kinetics calculations

被引：30

作者：

Chinnasamy, Sathishkumar ^{[1
,2
]}

Selvaraj, Gurudeeban ^{[3
,4
,5
]}

Kaushik, Aman Chandra ^{[1
,2
,4
]}

Kaliamurthi, Satyavani ^{[3
,5
]}

Chandrabose, Selvaraj ^{[6
]}

Singh, Sanjeev Kumar ^{[6
]}

Thirugnanasambandam, Ramanathan ^{[7
]}

Gu, Keren ^{[3
,5
]}

Wei, Dong-Qing ^{[1
,2
,3
,4
]}

机构：

[1] Shanghai Jiao Tong Univ, State Key Lab Microbial Metab, Sch Life Sci & Biotechnol, Minist Educ, Shanghai, Peoples R China

[2] Shanghai Jiao Tong Univ, Joint Lab Int Cooperat Metab & Dev Sci, Minist Educ, Shanghai 200240, Peoples R China

[3] Henan Univ Technol, Coll Food Sci & Engn, Ctr Interdisciplinary Sci Computat Life Sci, Zhengzhou, Henan, Peoples R China

[4] Peng Cheng Lab, Shenzhen, Guangdong, Peoples R China

[5] Henan Univ Technol, Coll Chem Chem Engn & Environm, Zhengzhou, Henan, Peoples R China

[6] Alagappa Univ, Sch Biol Sci, Dept Bioinformat, Karaikkudi, Tamil Nadu, India

[7] Annamalai Univ, Fac Marine Sci, Ctr Adv Study Marine Biol, Parangipettai, Tamil Nadu, India

来源：

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS | 2020年 / 38卷 / 14期

基金：

中国博士后科学基金;

关键词：

KAEMPFEROL; AKT;

D O I：

10.1080/07391102.2019.1674695

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

引用

页码：4325 / 4335

页数：11

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