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OJB©
Online
Journal of Bioinformatics©
Onl J Bioinform©
Established 1995
ISSN 1443-2250
Volume 25 (2) : 94-112, 2024.
In silico drug targets for SARS 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, India.
Kumar V, Goswami
S, Namdeo R, Jain R., In silico drug targets for SARS coronavirus, Onl
J Bioinform., 25 (2) : 94-112, 2024. We
report spike, helicase, 3CLpro and RdRp SARS spike virus
protein targets for drug development through structure based drug designing
(SBDD).. 3-D structures of target protein were
generated by homology modeling MODELER. “CHEMSKETCH” and
“LIGBUILDER” to generate 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 to yield LigS-7, LigR-6, LigH-5 and LigP-3 non-allergic, mutagenic, tumorigenic safe to reproductive
system. Molinspiration suggested active
molecules with low molecular weight, non allergic, efficient
absorption, following Lipinski’s rule of five with IUPAC active against spike
proteins 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.
Key words: Heptad repeat
regions, non structural proteins, SBDD.
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