[1]
Low J, Ooi E, Vasudevan S. Current Status of Dengue
Therapeutics Research and Development. J Infect Dis 2017; 215(suppl_2): S96-S102.
[3]
Chaudhuri N, Vithyavathi S, Sankar K. Clinical and laboratory profile of different dengue sub types in dengue virus infection. Int J Res Med Sci 2016; 4(3): 743-8.
[4]
Chen S, Wu Z, Wang M, Cheng A. Innate immune evasion mediated by flaviviridae non-structural proteins. Viruses 2017; 9(10): 291.
[5]
Normile D. Surprising new dengue virus throws a spanner in disease control efforts. Science 2013; 342(6157): 415-5.
[6]
Vannice KS, Durbin A, Hombach J. Status of vaccine research and development of vaccines for dengue. Vaccine 2016; 34(26): 2934-8.
[7]
Velmurugan D, Mythily U, Rao K. Design and docking studies of peptide inhibitors as potential antiviral drugs for dengue Virus Ns2b/Ns3 protease. Protein Pept Lett 2013; 21(8): 815-27.
[8]
Katsila T, Spyroulias GA, Patrinos GP, Matsoukas MT. Computational approaches to target identification and drug discovery. Comput Struct Biotechnol J 2016; 14: 177-84.
[9]
Fathima AJ, Murugaboopathi G, Selvam P. Computational approaches in drug discovery: An overview. Int J Adv Res Sci and Eng 2017; 6(7): 189-95.
[10]
Hung C, Chen C. Computational approaches for drug discovery. Drug Dev Res 2014; 75(6): 412-8.
[11]
Wu H, Bock S, Snitko M, et al. Novel dengue virus NS2B/NS3 protease inhibitors. Antimicrob Agents Chemother 2014; 59(2): 1100-9.
[12]
Mukhametov A, Newhouse E, Aziz N, Saito J, Alam M. Allosteric pocket of the dengue virus (serotype 2) NS2B/NS3 protease: In silico ligand screening and molecular dynamics studies of inhibition. J Mol Graph Model 2014; 52: 103-13.
[13]
Hariono Maywan, Ezatul E. Kamarulzaman, and Habibah A. Wahab. "Computational design of dengue type-2 NS2B/NS3 protease inhibitor: 2D/3D QSAR of quinoline and its molecular docking." 3rd International Conference on Computation for Science and Technology (ICCST-3). Atlantis Press. 2015.
[14]
Ashfaq U. Tahir ul QM, Kiran S, et al Discovery of novel dengue NS2B/NS3 protease inhibitors using pharmacophore modeling and molecular docking based virtual screening of the zinc database. Int J Pharmacol 2016; 12(6): 621-32.
[15]
Brecher M, Li Z, Liu B, et al. A conformational switch high-throughput screening assay and allosteric inhibition of the flavivirus NS2B-NS3 protease. PLoS Pathog 2017; 13(5)e1006411
[16]
Fathima A, Murugaboopathi G, Selvam P. Pharmacophore Mapping of ligand based virtual screening, molecular docking and molecular dynamic simulation studies for finding potent NS2B/NS3 Protease Inhibitors as potential anti-dengue drug compounds. Curr Bioinform 2018. [E-pub Ahead of Print].
[18]
Maestro. New York: Schrödinger, LLC 2013.
[19]
VLifeMDS: Molecular Design Suite, VLife Sciences Technologies Pvt. Ltd., Pune, India 2010.
[20]
Latha M, Saddala M. Molecular docking based screening of a simulated HIF-1 protein model for potential inhibitors. Bioinformation 2017; 13(11): 388-93.
[21]
Goodsell D, Morris G, Olson A. Automated docking of flexible ligands: Applications of autodock. J Mol Recognit 1996; 9(1): 1-5.
[23]
Sussman J, Lin D, Jiang J, et al. Protein Data Bank (PDB): Database of three-dimensional structural information of biological macromolecules. Acta Crystallogr D Biol Crystallogr 1998; 54(6): 1078-84.
[24]
Reddy S, Reddy K, Kumari V, Basha S. Molecular docking and dynamic simulation studies evidenced plausible immunotherapeutic anticancer property by Withaferin A targeting indoleamine 2,3-dioxygenase. J Biomol Struct Dyn 2015; 33(12): 2695-709.
[25]
Morris G, Goodsell D, Halliday R, et al. Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function. J Comput Chem 1998; 19(14): 1639-62.
[26]
Maestro-Desmond Interoperability Tools, version 3.6, Schrödinger, New York, NY 2013.
[27]
Jorgensen W, Maxwell D, Tirado-Rives J. Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids. J Am Chem Soc 1996; 118(45): 11225-36.
[28]
Mark P, Nilsson L. Structure and dynamics of the TIP3P, SPC, and SPC/E water models at 298 K. J Phys Chem A 2001; 105(5): 9954-60.
[29]
Lipinski C. Lead- and drug-like compounds: The rule-of-five revolution. Drug Discov Today Technol 2004; 1(43): 337-41.
[30]
Lobanov M, Bogatyreva N, Galzitskaya O. Radius of gyration as an indicator of protein structure compactness. Mol Biol 2008; 42(4): 623-8.
[31]
DuBay K, Geissler P. Calculation of proteins’ total side-chain torsional entropy and its influence on protein-ligand interactions. J Mol Biol 2009; 391(2): 484-97.
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