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OJBTM

Online Journal of Bioinformatics©

 

 Volume 22 (2): 45-51, 2021.

In silico drug targets for severe acute respiratory syndrome (SARS) coronavirus and implications for COVID 19.

 

Vijay Kumar MSc1, Swati Goswami MSc2, Rajnikant Namdeo MSc2, Reena Jain PhD2

 

1Department of Microbiology, Boston College for Professional Studies, Gwalior, 2IBI Biosolutions Private Limited, Punchkula, Chandigarh.

 

ABSTRACT

 

Kumar V, Goswami S, Namdeo R, Jain R., In silico drug targets for severe acute respiratory syndrome (SARS) coronavirus and implications for COVID 19, Onl J Bioinform., 22 (2): 45-51, 2021. Coronavirus 2019-n-CoV pandemic (COVID-19) has spread worldwide and is 92% similar to SARS coronavirus.  Coronavirus spike, helicase, 3CL proteinase and RNA polymerase were identified In silico as putative drug targets for severe acute respiratory syndrome (SARS) by structure based drug design. 3D structures of target protein were generated by homology MODELER, CHEMSKETCH software and most active ligands within by LIGBUILDER. Using validation MOLINSPIRATION and OSIRIS tools, we found ligand molecules with lowest docking energy to be LigS-7 -13.11, LigR-6 -10.01, LigH-5 -172354.75 and LigP-3 -410013.45Kca/mols as potential drug targets. OSIRIS output suggested the ligands would be non-allergic, mutagenic or tumorigenic and safe tor reproductive system. MOLINSPIRATION revealed low molecular weight, non-allergenic, absorption, safe and followed Lipinski’s rule of five. IUPAC nomenclature for spike protein {[(1S,3R)-6-cyclopentyl-1,3-dimethylhexyl]amino}acetaldehyde, Helicase [(hexylamino)methyl]heptanoic acid,, 3CL proteinase 2-{[(4-hexylpyrrolidin-2-yl)methyl]amino}-2-oxoethyl acetate and RNA dependent polymerase (2R,3R,6S)-3-amino-2-ethyl-6-methyldecanoic acid. These findings may be relevant for drug treatment of Covid 19 due to virus similarity.

 

Key words: SARS, Covid 19. Heptad repeat regions, non structural proteins, SBDD.