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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.
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