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OJBTM
Online Journal of Bioinformatics ©
Volume 17(1):53-68, 2016.
In silico
modelling-docking diazepin derivatives.
Acharya Nagarjun
Pyde
Department
of Microbiology, Osmania University, Hyderabad, India
ABSTRACT
Pyde AN., Modelling-docking diazepin
derivatives, Onl J Bioinform.,
17(1):53-68,
2016. Human
Histamine H1 Receptor (HH1R) is involved in inflammation, gastric acid
secretion, neurotransmitter release and mast cell mediated chemotaxis upon
binding to histamine. A 3D model of
(P35367) domain using SWISS-Model
after energy minimization confirmed with Prosa and
PROCHECK is described. P35367 was docked with the 25 ligand molecule of
Histamine H1 antagonist. Results suggested that conserved amino-acid residues
of HHR1 TYR 98, LEU 147, TRP 148, VAL 149, ILE 150, PRO 151, ILE 152, TRP 155,
PHE 180, MET 183, THR 184 and ILE 187 may maintain functional conformation and
donor substrate binding due to strong
hydrogen bonding interaction with inhibitors. PHE 180, MET 183 AND ILE 187 highly conserved in
this domain could cause structural integrity and/or hydrophobicity of the
inhibitor-binding pocket. The molecule
3-(2,2-Dimethyl-7-phenyl-2,3,6,7-tetrahydro-1H-1,4-diazepin-5-yl)-4-hydroxy-6-methyl-2H-pyran-2-
docked strongly with target protein.
Key words: Anticancer activity, Diazepin, docking studies, Histamine receptor.
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