biostudies-literatureUnknown17(1)Yang YAs 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 = 0.52International journal of molecular sciencesE129https://www.ebi.ac.uk/biostudies/studies/S-EPMC4730370biostudies-literatureComputational Analysis of Structure-Based Interactions for Novel H₁-Antihistamines.PMC4730370Li YYang YPan YYang LWang CLin FZhang SWang JfalseComputational Analysis of Structure-Based Interactions for Novel H₁-Antihistamines.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 = 0.522016-01-01T00:00:00Z2016 Jan2026-05-05T08:09:45.148Z2026-04-07T21:31:34.594ZS-EPMC47303702679760810.3390/ijms17010129