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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.

Authors
  • Chinnasamy, Sathishkumar1
  • Selvaraj, Gurudeeban2, 3, 4
  • Kaushik, Aman Chandra1
  • Kaliamurthi, Satyavani2, 3, 4
  • Chandrabose, Selvaraj5
  • Singh, Sanjeev Kumar5
  • Thirugnanasambandam, Ramanathan6
  • Gu, Keren2, 4
  • Wei, Dong-Qing1, 2, 3
  • 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. , (China)
  • 2 Center of Interdisciplinary Science-Computational Life Sciences, College of Food Science and Engineering, Henan University of Technology, Zhengzhou, Henan, China. , (China)
  • 3 Peng Cheng Laboratory, Shenzhen, Guangdong, China. , (China)
  • 4 College of Chemistry, Chemical Engineering and Environment, Henan University of Technology, Zhengzhou, Henan, China. , (China)
  • 5 Department of Bioinformatics, School of Biological Sciences, Alagappa University, Karaikkudi, Tamil Nadu, India. , (India)
  • 6 Centre of Advanced Study in Marine Biology, Faculty of Marine Science, Annamalai University, Parangipettai, Tamil Nadu, India. , (India)
Type
Published Article
Journal
Journal of biomolecular structure & dynamics
Publication Date
Sep 01, 2020
Volume
38
Issue
14
Pages
4325–4335
Identifiers
DOI: 10.1080/07391102.2019.1674695
PMID: 31583965
Source
Medline
Language
English
License
Unknown
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