Title

Molecular docking NS4B of DENV 1-4 with known bioactive phyto-chemicals

Authors

Anubrata Paul*, Arpana Vibhuti, Samuel Raj

Affiliation

Department of Biotechnology, Centre for Drug Design Discovery and Development (C-4D), SRM University, Delhi NCR, Sonepat, Haryana, India.

Email

Anubrata Paul - Email: paul.srmuhbiotech@gmail.com; *Corresponding author

Article Type

Hypothesis

Date

Received February 6, 2016; Revised May 12, 2016; Accepted May 13, 2016; Published June 15, 2016

Dengue disease is a global disease that has no effective treatment. The dengue virus (DENV) NS4B is a target for designing specific antivirals due to its importance in viral replication. Medicinal plants have been a savior for dengue virus as they consist of a class of phytochemicals having anti-viral activity and can pose a new approach ofstrong drug against viruses. The present study analyzes the activity of compounds against NS4B of DENV (1-4) serotypes. In this study Catechin, Cianidanol, Epicatechin, Eupatoretin, Glabranin, Laurifolin, DL-Catechin, astherapeutic agents were filtered by using Lipinski rule’s five and the drug-likeness property of these agents were used for assessment of pharmacological properties. The molecular docking results presented the 2-D structures of bioactive complex, which interacted with especially conserved residues of target domains. Interestingly, we find the Catechin, Laurifolin, Cianidanol have highest binding energy against NS4B in DENV-1,2,4 which is evident by the formation of more hydrogen bonds with the amino acid residues at the binding site of the receptor. Our results revealed that the bioactive compound, especially Catechin has significant anti-dengue activities. In addition, this study may be helpful in further experimental investigations.

Keywords

Dengue Virus, bioactive compounds, molecular docking, drug-likeness score, Lipinski Rule’s

Citation

Paul et al. Bioinformation 12(3): 140-148 (2016)

Edited by

P Kangueane

ISSN

0973-2063

Publisher

Biomedical Informatics

License

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.