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OJBTM
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.
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