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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
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.