Identification of new potent inhibitors of dengue virus NS3 protease from traditional Chinese medicine database

Vivek Dhar Dwivedi; Indra Prasad Tripathi; Shiv Bharadwaj; Aman Chandra Kaushik; Sarad Kumar Mishra

doi:10.1007/s13337-016-0328-6

Identification of new potent inhibitors of dengue virus NS3 protease from traditional Chinese medicine database

Virusdisease. 2016 Sep;27(3):220-225. doi: 10.1007/s13337-016-0328-6. Epub 2016 Jul 20.

Authors

Vivek Dhar Dwivedi^{1

2}, Indra Prasad Tripathi¹, Shiv Bharadwaj³, Aman Chandra Kaushik⁴, Sarad Kumar Mishra²

Affiliations

¹ Faculty of Science and Environment, M.G.C.G.Vishwavidyalaya, Chitrakoot, Satna, M. P. India.
² Department of Biotechnology, D.D.U. Gorakhpur University, Gorakhpur, U. P. India.
³ Nanotechnology Research and Application Center, Sabanci University, Istanbul, Turkey.
⁴ School of Biotechnology, Gautam Buddha University, Greater Noida, U. P. India.

Abstract

Dengue virus (DENV) has emerged as an increasing fitness problem in the world for which no specialized drug is available. The non-structural protein NS3 protease of DENV has already been recognized as a potential therapeutic target for the discovery and development of novel antiviral agents against DENV infections. In this study, we employed the virtual screening technique to explore the potent inhibitors of DENV NS2B/NS3pro from Traditional Chinese Medicine (TCM) database. Total 200 inhibitors from TCM against DENV NS3pro were screened and only five TCM compounds like eriodictyol 7-O-glucuronide, luteolin 8-C-beta-glucopyranoside, (-)-epicatechin-3-O-gallate, 6-O-trans-p-coumaroylgeniposide and luteolin-7-O-glucoside were selected for further analysis which showed binding energies, -7.000, -7.380, -7.380, -7.440 and -7.440 kcal/mol, respectively. The findings of this study suggest that these five TCM compounds can be considered as potent inhibitors for DENV NS2B/NS3pro for the development of anti-dengue drugs.

Keywords: Dengue; Drug discovery; Inhibitors; NS2B/NS3; TCM.