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Pharma Chem Congress 2019
Journal of Pharmaceutical Chemistry & Chemical Science | Volume 3
June 12-13, 2019 | Bangkok, Thailand
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PHARMACEUTICAL
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nd
International Conference on
J Pharm Chem Chem Sci 2019, Volume 3
PARAMETRIC CONTRIBUTION IN PHARMACOPHORE MODELING OF BENZODIAZEPINE
DERIVATIVES: A CHEM BIOINFORMATIC APPROACH
Abhilash Thakur
Akshay Academy College, India
P
resent study is aimed to describe the pharmacophoric requirements in reference to anti-hypertensive activity
of the benzodiazepine derivatives. A set of seventy benzodiazepine
derivatives with inhibitory concentration (logIC50) and verity of struc-
tural features, electronic properties, dimensional features and quan-
tum chemical parameters are subjected to the studies using
in silico
drug design approach.
Fig.1. Parent structures of Benzodiazepine derivatives
In the process of analysis, role of structural, quantum chemical and
dimensional features have been studied in respect to the pharmaco-
phoric behavior of the benzodiazepine derivatives and their biological
activity. To see more inside out about the role of electronic and energy
parameters in modeling of pharmacophore for the anti-hypertensive
activity of benzodiazepine derivatives, conformational study is per-
formed using Huckel molecular orbital theory and quantum molecular
mechanics method applying MM+ force field, to find out the suitable
confirmer with respect to the energy and electronic features for desired biological function. Energy and other
modeling parameters like electron density, net charge and stabilization factor are tested in multiple linear regres-
sion analysis helped in finding out the combination of parameters emphasizing the pharmacophoric features and
can be used for the modeling of pharmacophors in benzodiazepine derivatives. Pharmacophoric features are also
verified by performing docking studies using receptor ligand docking process.
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