Fragment-Based Molecular Design of New Competitive Dengue Den2 Ns2b/Ns3 Inhibitors from the Components of Fingerroot (Boesenbergia rotunda)
نویسندگان
چکیده
Neni Frimayanti, Sharifuddin M. Zain, Vannajan Sanghiran Lee, Habibah A. Wahab, Rohana Yusof and Noorsaadah Abd. Rahmana,∗ Department of Chemistry, Faculty of Science, University of Malaya Lembah Pantai, Kuala Lumpur, Malaysia Computational Simulation and Modeling Laboratory, Department of Chemistry and Center for Innovation in Chemistry, Chiang Mai University, Bangkok, Thailand Pharmaceutical Design and Simulation Laboratory, School of Pharmaceutical Sciences, Universiti Sains Malaysia, Penang, Malaysia Department of Molecular Medicine, Faculty of Medicine, University Malaya, Kuala Lumpur, Malaysia
منابع مشابه
Design of New Competitive Dengue Ns2b/Ns3 Protease Inhibitors—A Computational Approach
Dengue is a serious disease which has become a global health burden in the last decade. Currently, there are no approved vaccines or antiviral therapies to combat the disease. The increasing spread and severity of the dengue virus infection emphasizes the importance of drug discovery strategies that could efficiently and cost-effectively identify antiviral drug leads for development into potent...
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Boesenbergia rotunda (L.) cyclohexenyl chalcone derivatives, 4-hydroxypanduratin A and panduratin A, showed good competitive inhibitory activities towards dengue 2 virus NS3 protease with the Ki values of 21 and 25 microM, respectively, whilst those of pinostrobin and cardamonin were observed to be non-competitive. NMR and GCMS spectroscopic data formed the basis of assignment of structures of ...
متن کاملNonsubstrate Based Inhibitors of Dengue Virus Serine Protease: A Molecular Docking Approach to Study Binding Interactions between Protease and Inhibitors
The protein-ligand binding interactions studies were carried out by performing dockings of the ligands that were found to be competitively inhibiting the activities of the DEN2 NS2B/NS3 serine protease onto the catalytic triad of a model of DEN2 NS2B/NS3 protease. Results indicate the importance of three out of the five residues reported to be essential for binding activities of the NS2B/NS3 se...
متن کاملFingerroot, Boesenbergia rotunda and its Aphrodisiac Activity
Boesenbergia rotunda (Family: Zingiberaceae) as known as fingerroot is a daily food ingredient and traditional medicinal plant in Southeast Asia and Indo-China. It has been shown to possess anti-allergic, antibacterial, anticancer, anti-inflammatory, antioxidant, and antiulcer activities and also shown wound healing. Its common phytochemical components include alkaloids, essential oils, flavono...
متن کاملAntiviral potential of 4-hydroxypanduratin A, secondary metabolite of Fingerroot, Boesenbergia pandurata (Schult.), towards Japanese Encephalitis virus NS2B/NS3 protease
4-hydroxypanduratin A is a secondary metabolite of Boesenbergia pandurata Schult. (Fingerroot) plant with various pharmacological activities such as neuroprotective, potent antioxidant, antibacterial and antifungal. Flaviviral NS2B/NS3 protease activity is essential for polyprotein processing and viral replication for Japanese Encephalitis Virus (JEV), a major cause of Acute Encephaltis in Asia...
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ورودعنوان ژورنال:
- In silico biology
دوره 11 1-2 شماره
صفحات -
تاریخ انتشار 2011