©1996-2016.
All Rights Reserved. Online Journal of Bioinformatics . You may not store
these pages in any form except for your own personal use. All other usage or
distribution is illegal under international copyright treaties. Permission to
use any of these pages in any other way besides the
before mentioned must be gained in writing from the publisher. This
article is exclusively copyrighted in its entirety to OJB publications. This
article may be copied once but may not be, reproduced or
re-transmitted without the express permission of the editors. This
journal satisfies the refereeing requirements (DEST) for the Higher Education
Research Data Collection (Australia). Linking: To link to this
page or any pages linking to this page you must link directly to this page only
here rather than put up your own page.
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.