[KSCI] Korea Science Citation Index Service

http://dx.doi.org/10.5808/gi.21063

Computer-aided drug design of Azadirachta indica compounds against nervous necrosis virus by targeting grouper heat shock cognate protein 70 (GHSC70): quantum mechanics calculations and molecular dynamic simulation approaches

Islam, Sk Injamamul (Department of Fisheries and Marine Bioscience, Faculty of Biological Science, Jashore University of Science and Technology)
Saloa, Saloa (Department of Environmental Science and Technology, Faculty of Applied Science and Technology, Jashore University of Science and Technology)
Mahfuj, Sarower (Department of Fisheries and Marine Bioscience, Faculty of Biological Science, Jashore University of Science and Technology)
Islam, Md Jakiul (Faculty of Fisheries, Sylhet Agricultural University)
Jahan Mou, Moslema (Department of Genetic Engineering and Biotechnology, Faculty of Life and Earth Science, University of Rajshahi)

Publication Information

Abstract

Nervous necrosis virus (NNV) is a deadly infectious disease that affects several fish species. It has been found that the NNV utilizes grouper heat shock cognate protein 70 (GHSC70) to enter the host cell. Thus, blocking the virus entry by targeting the responsible protein can protect the fishes from disease. The main objective of the study was to evaluate the inhibitory potentiality of 70 compounds of Azadirachta indica (Neem plant) which has been reported to show potential antiviral activity against various pathogens, but activity against the NNV has not yet been reported. The binding affinity of 70 compounds was calculated against the GHSC70 with the docking and molecular dynamics (MD) simulation approaches. Both the docking and MD methods predict 4 (PubChem CID: 14492795, 10134, 5280863, and 11119228) inhibitory compounds that bind strongly with the GHSC70 protein with a binding affinity of -9.7, -9.5, -9.1, and -9.0 kcal/mol, respectively. Also, the ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties of the compounds confirmed the drug-likeness properties. As a result of the investigation, it may be inferred that Neem plant compounds may act as significant inhibitors of viral entry into the host cell. More in-vitro testing is needed to establish their effectiveness.

Keywords

Azadirachta indica; dynamic simulation; grouper heat shock cognate protein 70; molecular docking and ADMET; nervous necrosis virus;

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