Docking of Dengue NS2B-NS3 Protease with Murraya koenigii

DOI

10.2991/iccst-15.2015.14How to use a DOI?

Keywords

Dengue, docking, NS2B-NS3 protease, Murraya koenigii

Abstract

Dengue disease has been reported for more than 100 million cases every year distressing tropical and subtropical countries. Dengue virus carries a positive single strand RNA, belongs to Flaviviridae family consist of four serotypes give rise to undifferentiated fever, dengue fever (DF), dengue hemorrhagic fever (DHF) or dengue shock syndrome (DSS). Currently, there is no licensed drug available for all serotypes and till date several vaccine candidates are still under development. In this study, in silico docking and virtual screening on the major dengue drug target namely serine protease was done against NADI database to elucidate the potential drug lead. Virtual screening results reflected that compounds from Murraya koenigii had significant inhibition potential towards serine protease. Thus, details investigation on the interaction mechanism was carried out using Autodock 4.2. The docking result indicated that the potential compound from M. koenigii show a favourable free energy of binding (–7.81 kcal/mol) towards the drug target. It was found that this compound is attributed to some essential interaction between residues such as Met84, Asp129, Phe130, Tyr150, Asn152, Gly153, Val154, Val155, and Tyr161. This finding has provided useful understanding for M. koenigii in developing potential inhibitor candidates for future studies in dengue.

Copyright

© 2015, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Kai Sing Yong
AU  - Sy Bing Choi
AU  - Habibah Wahab
PY  - 2015/01
DA  - 2015/01
TI  - Docking of Dengue NS2B-NS3 Protease with Murraya koenigii
BT  - Proceedings of the 3rd International Conference on Computation for Science and Technology
PB  - Atlantis Press
SP  - 82
EP  - 84
SN  - 2352-538X
UR  - https://doi.org/10.2991/iccst-15.2015.14
DO  - 10.2991/iccst-15.2015.14
ID  - SingYong2015/01
ER  -