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Online Journal of Bioinformatics ©

Volume 17(1):1-12, 2016

Structure Based Drug Design Targets for Severe Acute Respiratory Syndrome (SARS) Coronavirus.


Vijay Kumar+ (M.Sc), Swati Goswami+ (M.Sc), Rajnikant Namdeo*(M.Sc), Reena Jain+ +(Ph.D)


    + Department of Microbiology, Boston College for Professional Studies, Gwalior.,* IBI Biosolutions Private Limited, Punchkula, Chandigarh




Kumar V, Goswami S, Namdeo R, Jain R., Structure based drug design targets for severe acute respiratory syndrome (sars) coronavirus, Onl J Bioinform., 17(1):1-12, 2016. The four major proteins, Spike, Helicase, 3CLpro and RdRp that play crucial role in viral life cycle were used as putative targets for drug development through structure based drug designing (SBDD). 3-D structures of target protein were generated by homology modeling using MODELER. “CHEMSKETCH” and “LIGBUILDER” software were used for generating ligand molecules against most active sites of each target. The Ligand molecules having lowest docking energy (LigS-7 -13.11 Kcal/mol; LigR-6 -10.01Kcal/mol; LigH-5 -172354.75Kcal/mol; LigP-3 -410013.45Kca/mol) were validated for their possible use as drug using validation tools MOLINSPIRATION and OSIRIS. OSIRIS showed developed candidate drugs LigS-7, LigR-6, LigH-5 and LigP-3 to be non-allergic, non-mutagenic, non-tumorigenic and safe for reproductive system. Molinspiration results suggested these drugs to be an active molecule with low molecular weight, non allergic, good absorption by tissues, safe to body system and followed Lipinski’s rule of five for a potent drug. The IUPAC name of these drugs active against spike protein, Helicase, 3CLpro and RdRp are {[(1S,3R)-6-cyclopentyl-1,3-dimethylhexyl]amino}acetaldehyde, [(hexylamino)methyl]heptanoic acid, 2-{[(4-hexylpyrrolidin-2-yl)methyl]amino}-2-oxoethyl acetate and (2R,3R,6S)-3-amino-2-ethyl-6-methyldecanoic acid respectively.


Key words: Heptad repeat regions, non structural proteins, SBDD.