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

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

Research output: Contribution to journal › Article › peer-review

17 Scopus citations

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.

Original language	English
Pages (from-to)	220-225
Number of pages	6
Journal	VirusDisease
Volume	27
Issue number	3
DOIs	https://doi.org/10.1007/s13337-016-0328-6
State	Published - 1 Sep 2016
Externally published	Yes

Keywords

Dengue
Drug discovery
Inhibitors
NS2B/NS3
TCM

ASJC Scopus subject areas

Virology
Infectious Diseases

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1007/s13337-016-0328-6

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title = "Identification of new potent inhibitors of dengue virus NS3 protease from traditional Chinese medicine database",

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",

author = "Dwivedi, {Vivek Dhar} and Tripathi, {Indra Prasad} and Shiv Bharadwaj and Kaushik, {Aman Chandra} and Mishra, {Sarad Kumar}",

note = "Funding Information: Authors acknowledge the support provided by Department of Biotechnology, D.D.U. Gorakhpur University, Gorakhpur. Publisher Copyright: {\textcopyright} 2016, Indian Virological Society.",

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doi = "10.1007/s13337-016-0328-6",

language = "English",

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AU - Dwivedi, Vivek Dhar

AU - Tripathi, Indra Prasad

AU - Bharadwaj, Shiv

AU - Kaushik, Aman Chandra

AU - Mishra, Sarad Kumar

PY - 2016/9/1

Y1 - 2016/9/1

N2 - 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.

AB - 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.

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

Abstract

Keywords

ASJC Scopus subject areas

UN SDGs

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