Computational Analysis of Structure-Based Interactions for Novel H₁-Antihistamines

International Journal of Molecular Sciences
Yinfeng YangLing Yang

Abstract

As a chronic disorder, insomnia affects approximately 10% of the population at some time during their lives, and its treatment is often challenging. Since the antagonists of the H₁ receptor, a protein prevalent in human central nervous system, have been proven as effective therapeutic agents for treating insomnia, the H₁ receptor is quite possibly a promising target for developing potent anti-insomnia drugs. For the purpose of understanding the structural actors affecting the antagonism potency, presently a theoretical research of molecular interactions between 129 molecules and the H₁ receptor is performed through three-dimensional quantitative structure-activity relationship (3D-QSAR) techniques. The ligand-based comparative molecular similarity indices analysis (CoMSIA) model (Q² = 0.525, R²ncv = 0.891, R²pred = 0.807) has good quality for predicting the bioactivities of new chemicals. The cross-validated result suggests that the developed models have excellent internal and external predictability and consistency. The obtained contour maps were appraised for affinity trends for the investigated compounds, which provides significantly useful information in the rational drug design of novel anti-insomnia agents. Molecular dock...Continue Reading

References

Jan 1, 1995·The British Journal of Psychiatry : the Journal of Mental Science·J E Cooper
Sep 15, 1994·Biochemical and Biophysical Research Communications·K OhtaH Fukui
Apr 4, 1997·Journal of Molecular Biology·G JonesR Taylor
May 21, 1998·European Journal of Pharmacology·H NonakaM Ichimura
May 16, 2002·Journal of the American Chemical Society·Jung-Hsin LinJ Andrew McCammon
Jan 18, 2003·Sleep Medicine Reviews·Maurice M Ohayon
Mar 23, 2004·European Journal of Pharmacology·Martijn BruystersRob Leurs
Jul 24, 2004·Acta Crystallographica. Section D, Biological Crystallography·Alexander W Schüttelkopf, Daan M F van Aalten
Apr 28, 1950·Annals of the New York Academy of Sciences·D BOVET
Oct 27, 2004·European Journal of Medicinal Chemistry·Róbert KissGyörgy M Keseru
Oct 8, 2005·Journal of Computational Chemistry·David Van Der SpoelHerman J C Berendsen
Aug 23, 2008·Journal of Chemical Information and Modeling·Mohamed Diwan M AbdulHameedChang-Guo Zhan
Jun 26, 2009·Bioorganic & Medicinal Chemistry Letters·Timothy CoonGraham Beaton
Aug 12, 2009·Journal of Medicinal Chemistry·Wilna J MoreeGraham Beaton
Aug 28, 2009·Expert Opinion on Emerging Drugs·Shannon S Sullivan, Christian Guilleminault
Feb 12, 2010·Allergy·M K ChurchUNKNOWN Global Allergy and Asthma European Network
Feb 25, 2010·Journal of Molecular Modeling·Xiaojian WangQidong You
Mar 2, 2010·Bioorganic & Medicinal Chemistry Letters·Wilna J MoreeGraham Beaton
Mar 17, 2010·Bioorganic & Medicinal Chemistry Letters·Bin-Feng LiGraham Beaton
Sep 3, 2010·European Journal of Medicinal Chemistry·Somayeh Pirhadi, Jahan B Ghasemi
Jan 15, 2011·Bioorganic & Medicinal Chemistry Letters·Charles HuangGraham Beaton
Jun 24, 2011·Nature·Tatsuro ShimamuraSo Iwata
Sep 1, 2008·The World Allergy Organization Journal·F Estelle R Simons, Keith J Simons
Jun 15, 2013·Molecular BioSystems·Jinghui WangLing Yang
Jul 31, 2013·Biomaterials·Daniel R LewisPrabhas V Moghe
Aug 21, 2013·Experimental Brain Research·Yasuhiro ChiharaShinichi Iwasaki
Apr 17, 2014·Journal of Cheminformatics·Jinlong RuLing Yang

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Citations

Oct 6, 2016·Expert Opinion on Drug Discovery·Róbert Kiss, György M Keserű
Dec 17, 2016·International Journal of Molecular Sciences·Roberto TodeschiniHumberto González-Díaz
Jul 5, 2017·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Feng LinYan Li
Apr 4, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Pakhuri MehtaSławomir Filipek

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Methods Mentioned

BETA
X-ray

Software Mentioned

SYBYL
GOLD ( Genetic Optimization of Ligand Docking ,
PRODRG
Align Database
CoMFA
GROMACS
Tripos
CoMSIA

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