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Online Journal of Bioinformatics
Established 1995

ISSN  1443-2250

Volume 19(3):247-257, 2018.

In Silico drug targets for severe acute respiratory syndrome (SARS) and coronavirus.


Vijay Kumar+ MSc, Swati Goswami+ MSc, Rajnikant Namdeo*MSc, Reena Jain++ PhD.


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




Kumar V, Goswami S, Namdeo R, Jain R., In Silico drug targets for severe acute respiratory syndrome (SARS) and coronavirus, Onl J Bioinform., 19(3):247-257, 2018. Helicase, 3CLpro and RdRp were tested as putative targets for drug based design (SBDD) for SARS coronavirus. 3-D structures of target protein were generated by homology modeling using MODELER. “CHEMSKETCH” and “LIGBUILDER” software 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 by MOLINSPIRATION and OSIRIS. Using OSIRIS we found candidate drugs LigS-7, LigR-6, LigH-5 and LigP-3 to be non-allergic, non-mutagenic, non-tumorigenic and safe to the reproductive system.  Molinspiration output suggested these drugs to be active low molecular weight, non allergic, well absorbed, safe encompassing Lipinski’s rule of 5. IUPAC denominations active against spike protein, Helicase, 3CLpro and RdRp were {[(1S,3R)-6-cyclopentyl-1,3-dimethylhexyl]amino}acetaldehyde, 2[(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.