design of new competitive dengue ns2bns3 protease inhibitors—a computational approach设计新的竞争登革热ns2bns3蛋白酶inhibitors-a计算方法.pdfVIP

Int. J. Mol. Sci. 2011, 12, 1089-1100; doi:10.3390/ijm OPEN ACCESS International Journal of Molecular Sciences ISSN 1422-0067 /journal/ijms Article Design of New Competitive Dengue Ns2b/Ns3 Protease Inhibitors—A Computational Approach Neni Frimayanti, Chin Fei Chee, Sharifuddin M. Zain and Noorsaadah Abd. Rahman * Department of Chemistry, Faculty of Science, University of Malaya, 50603 Lembah Pantai, Kuala Lumpur, Malaysia; E-Mails: nenifrimayanti@ (N.F.); cfchee@ (C.F.C.); smzain@.my (S.M.Z.) * Author to whom correspondence should be addressed; E-Mail: noorsaadah@.my; Tel.: +603 Fax: +603 Received: 20 December 2010; in revised form: 25 January 2011 / Accepted: 8 February 2011 / Published: 9 February 2011 Abstract: 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 drugs. To this effect, several computational approaches were applied in this work. Initially molecular docking studies of reference ligands to the DEN2 NS2B/NS3 serine protease were carried out. These reference ligands consist of repo