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Review

Recent Advances in Molecular Docking for the Research and Discovery of Potential Marine Drugs

by 1,2,3, 1,2,3,4 and 1,2,3,*
1
Key Laboratory of Plant Germplasm Enhancement & Specialty Agriculture, Wuhan Botanical Garden, Chinese Academy of Sciences, Wuhan 430074, China
2
Sino-Africa Joint Research Center, Chinese Academy of Sciences, Wuhan 430074, China
3
Innovation Academy for Drug Discovery and Development, Chinese Academy of Sciences, Shanghai 201203, China
4
Department of Biomedical Sciences, Faculty of Health Sciences, University of Buea, P.O. Box 63 Buea, Cameroon
*
Author to whom correspondence should be addressed.
Mar. Drugs 2020, 18(11), 545; https://doi.org/10.3390/md18110545
Received: 16 September 2020 / Revised: 27 October 2020 / Accepted: 28 October 2020 / Published: 30 October 2020
Marine drugs have long been used and exhibit unique advantages in clinical practices. Among the marine drugs that have been approved by the Food and Drug Administration (FDA), the protein–ligand interactions, such as cytarabine–DNA polymerase, vidarabine–adenylyl cyclase, and eribulin–tubulin complexes, are the important mechanisms of action for their efficacy. However, the complex and multi-targeted components in marine medicinal resources, their bio-active chemical basis, and mechanisms of action have posed huge challenges in the discovery and development of marine drugs so far, which need to be systematically investigated in-depth. Molecular docking could effectively predict the binding mode and binding energy of the protein–ligand complexes and has become a major method of computer-aided drug design (CADD), hence this powerful tool has been widely used in many aspects of the research on marine drugs. This review introduces the basic principles and software of the molecular docking and further summarizes the applications of this method in marine drug discovery and design, including the early virtual screening in the drug discovery stage, drug target discovery, potential mechanisms of action, and the prediction of drug metabolism. In addition, this review would also discuss and prospect the problems of molecular docking, in order to provide more theoretical basis for clinical practices and new marine drug research and development. View Full-Text
Keywords: protein–ligand interaction; molecular docking; marine drugs; target protein; mechanism of action protein–ligand interaction; molecular docking; marine drugs; target protein; mechanism of action
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MDPI and ACS Style

Chen, G.; Seukep, A.J.; Guo, M. Recent Advances in Molecular Docking for the Research and Discovery of Potential Marine Drugs. Mar. Drugs 2020, 18, 545. https://doi.org/10.3390/md18110545

AMA Style

Chen G, Seukep AJ, Guo M. Recent Advances in Molecular Docking for the Research and Discovery of Potential Marine Drugs. Marine Drugs. 2020; 18(11):545. https://doi.org/10.3390/md18110545

Chicago/Turabian Style

Chen, Guilin, Armel J. Seukep, and Mingquan Guo. 2020. "Recent Advances in Molecular Docking for the Research and Discovery of Potential Marine Drugs" Marine Drugs 18, no. 11: 545. https://doi.org/10.3390/md18110545

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