Dwivedi Vivek Dhar, Tripathi Indra Prasad, Bharadwaj Shiv, Kaushik Aman Chandra, Mishra Sarad Kumar
Faculty of Science and Environment, M.G.C.G.Vishwavidyalaya, Chitrakoot, Satna, M. P. India.
Department of Biotechnology, D.D.U. Gorakhpur University, Gorakhpur, U. P. India.
Virusdisease. 2016 Sep;27(3):220-225. doi: 10.1007/s13337-016-0328-6. Epub 2016 Jul 20.
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.
登革病毒（DENV）已成为全球一个日益严重的健康问题，目前尚无专门的药物。DENV的非结构蛋白NS3蛋白酶已被公认为是发现和开发针对DENV感染的新型抗病毒药物的潜在治疗靶点。在本研究中，我们采用虚拟筛选技术从中药数据库中探索DENV NS2B/NS3pro的有效抑制剂。共筛选出200种来自中药的针对DENV NS3pro的抑制剂，仅选择了5种中药化合物，如圣草酚7 - O - 葡萄糖醛酸苷、木犀草素8 - C - β - 葡萄糖苷、（ - ） - 表儿茶素 - 3 - O - 没食子酸酯、6 - O - 反式 - 对香豆酰京尼平苷和木犀草素 - 7 - O - 葡萄糖苷进行进一步分析，它们的结合能分别为 - 7.000、 - 7.380、 - 7.380、 - 7.440和 - 7.440千卡/摩尔。本研究结果表明，这5种中药化合物可被视为DENV NS2B/NS3pro的有效抑制剂，用于开发抗登革热药物。
