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

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• 作者：Vivek Dhar Dwivedi ; Indra Prasad Tripathi ; Shiv Bharadwaj…
• 关键词：Dengue ; NS2B/NS3 ; TCM ; Inhibitors ; Drug discovery
• 刊名：Indian Journal of Virology
• 出版年：2016
• 出版时间：September 2016
• 年：2016
• 卷：27
• 期：3
• 页码：220-225
• 全文大小：784 KB
• 刊物主题：Microbiology; Life Sciences, general; Biochemistry, general; Protein Structure; Cell Biology;
• 出版者：Springer India
• ISSN：0974-0120
• 卷排序：27

文摘

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.