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-Reference-Cited by-同舟云学术

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

Published:2019-10-14 Issue:14 Volume:38 Page:4325-4335
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Chinnasamy Sathishkumar¹,Selvaraj Gurudeeban²³⁴,Kaushik Aman Chandra¹,Kaliamurthi Satyavani²³⁴,Chandrabose Selvaraj⁵,Singh Sanjeev Kumar⁵,Thirugnanasambandam Ramanathan⁶,Gu Keren²⁴,Wei Dong-Qing¹²³

Affiliation:

1. State Key Laboratory of Microbial Metabolism, School of Life Sciences and Biotechnology, and Joint Laboratory of International Cooperation in Metabolic and Developmental Sciences, Ministry of Education, Shanghai Jiao Tong University, Shanghai, China

2. Center of Interdisciplinary Science-Computational Life Sciences, College of Food Science and Engineering, Henan University of Technology, Zhengzhou, Henan, China

3. Peng Cheng Laboratory, Shenzhen, Guangdong, China

4. College of Chemistry, Chemical Engineering and Environment, Henan University of Technology, Zhengzhou, Henan, China

5. Department of Bioinformatics, School of Biological Sciences, Alagappa University, Karaikkudi, Tamil Nadu, India

6. Centre of Advanced Study in Marine Biology, Faculty of Marine Science, Annamalai University, Parangipettai, Tamil Nadu, India

Funder

Ministry of Science and Technology of China

Henan Natural Science

State Key Lab on Microbial Metabolism, and joint research funds for Medical and Engineering and Scientific Research at Shanghai Jiao Tong University

Henan Postdoctoral Science Foundation

China Postdoctoral Science Foundation

Publisher

Informa UK Limited