{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,22]],"date-time":"2025-10-22T20:53:27Z","timestamp":1761166407431,"version":"build-2065373602"},"reference-count":52,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2017,8,1]],"date-time":"2017-08-01T00:00:00Z","timestamp":1501545600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2017,8,1]],"date-time":"2017-08-01T00:00:00Z","timestamp":1501545600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2018,5,22]],"date-time":"2018-05-22T00:00:00Z","timestamp":1526947200000},"content-version":"am","delay-in-days":294,"URL":"http:\/\/www.elsevier.com\/open-access\/userlicense\/1.0\/"},{"start":{"date-parts":[[2017,8,1]],"date-time":"2017-08-01T00:00:00Z","timestamp":1501545600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2017,8,1]],"date-time":"2017-08-01T00:00:00Z","timestamp":1501545600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2017,8,1]],"date-time":"2017-08-01T00:00:00Z","timestamp":1501545600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2017,8,1]],"date-time":"2017-08-01T00:00:00Z","timestamp":1501545600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2017,8,1]],"date-time":"2017-08-01T00:00:00Z","timestamp":1501545600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"name":"Rowan University SEED fund"},{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["MRI-1429467","XSEDE MCB160004\/160164\/160173"],"award-info":[{"award-number":["MRI-1429467","XSEDE MCB160004\/160164\/160173"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Journal of Molecular Graphics and Modelling"],"published-print":{"date-parts":[[2017,8]]},"DOI":"10.1016\/j.jmgm.2017.05.010","type":"journal-article","created":{"date-parts":[[2017,5,17]],"date-time":"2017-05-17T15:18:25Z","timestamp":1495034305000},"page":"106-116","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":10,"special_numbering":"C","title":["Can human allergy drug fexofenadine, an antagonist of histamine (H1) receptor, be used to treat dog and cat? Homology modeling, docking and molecular dynamic Simulation of three H1 receptors in complex with fexofenadine"],"prefix":"10.1016","volume":"75","author":[{"given":"Safaa","family":"Sader","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jun","family":"Cai","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Anna C.G.","family":"Muller","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Chun","family":"Wu","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"78","reference":[{"key":"10.1016\/j.jmgm.2017.05.010_bib0005","doi-asserted-by":"crossref","first-page":"65","DOI":"10.1038\/nature10236","article-title":"Structure of the human histamine H1 receptor complex with doxepin","volume":"475","author":"Shimamura","year":"2011","journal-title":"Nature"},{"key":"10.1016\/j.jmgm.2017.05.010_bib0010","doi-asserted-by":"crossref","first-page":"433","DOI":"10.1016\/j.bcp.2004.10.006","article-title":"Histamine H1 receptor antagonist blocks histamine-induced proinflammatory cytokine production through inhibition of Ca2+-dependent protein kinase C, Raf\/MEK\/ERK and IKK\/I kappa B\/NF-kappa B signal cascades","volume":"69","author":"Matsubara","year":"2005","journal-title":"Biochem. Pharmacol."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0015","doi-asserted-by":"crossref","first-page":"269","DOI":"10.2165\/00003495-199855020-00012","article-title":"Fexofenadine","volume":"55","author":"Markham","year":"1998","journal-title":"Drugs"},{"key":"10.1016\/j.jmgm.2017.05.010_bib0020","doi-asserted-by":"crossref","first-page":"182","DOI":"10.5114\/pdia.2014.43191","article-title":"Cardiovascular safety of antihistamines","volume":"31","author":"Olasi\u0144ska-Wi\u015bniewska","year":"2014","journal-title":"Adv. Dermatol. Allergol."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0025","doi-asserted-by":"crossref","first-page":"73","DOI":"10.1016\/0014-2999(77)90060-7","article-title":"Vascular actions of histamine h1-receptor and h2-receptor agonists in dogs and cats","volume":"45","author":"Tucker","year":"1977","journal-title":"Eur. J. Pharmacol."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0030","doi-asserted-by":"crossref","first-page":"219","DOI":"10.4103\/0019-5154.110832","article-title":"Pharmacology of antihistamines","volume":"58","author":"Church","year":"2013","journal-title":"Indian J. Dermatol."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0035","doi-asserted-by":"crossref","first-page":"409","DOI":"10.1016\/S0024-3205(02)02276-2","article-title":"Roles of histamine in regulation of arousal and cognition: functional neuroimaging of histamine H1 receptors in human brains","volume":"72","author":"Tashiroa","year":"2002","journal-title":"J. Life Sci."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0040","doi-asserted-by":"crossref","first-page":"2851","DOI":"10.3748\/wjg.v11.i19.2851","article-title":"Roles of histamine and its receptors in allergic and inflammatory bowel disease","volume":"11","author":"Xie","year":"2005","journal-title":"World J. Gastroenterol."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0045","doi-asserted-by":"crossref","first-page":"359","DOI":"10.1111\/j.1748-5827.1999.tb03099.x","article-title":"Antihistamines in the management of allergic pruritus in dogs and cats","volume":"40","author":"DW","year":"1999","journal-title":"J. Small Anim. Pract."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0050","first-page":"47","article-title":"An open clinical trial on the efficacy of cetirizine hydrochloride in the management of allergic pruritus in cats","volume":"53","author":"Griffin","year":"2012","journal-title":"Can. Vet. J.-Revue Veterinaire Canadienne"},{"key":"10.1016\/j.jmgm.2017.05.010_bib0055","doi-asserted-by":"crossref","first-page":"413","DOI":"10.1016\/0163-7258(95)00006-3","article-title":"Molecular pharmacological aspects of histamine receptors","volume":"66","author":"Leurs","year":"1995","journal-title":"Pharmacol. Ther."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0060","doi-asserted-by":"crossref","first-page":"359","DOI":"10.1111\/j.1748-5827.1999.tb03099.x","article-title":"Antihistamines in the management of allergic pruritus in dogs and cats","volume":"40","author":"Scott","year":"1999","journal-title":"J. Small Anim. Pract."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0065","doi-asserted-by":"crossref","first-page":"549","DOI":"10.2754\/avb200675040549","article-title":"Fexofenadine treatment of atopic dogs: preliminary clinical results","volume":"75","author":"Plevnik","year":"2006","journal-title":"Acta Veterinaria Brno"},{"key":"10.1016\/j.jmgm.2017.05.010_bib0070","first-page":"438","article-title":"Pharmacophore modelling, molecular docking and virtual screening for histamine H1 receptor antagonists from traditional chinese medicine","author":"Wang","year":"2013","journal-title":"Int. J. Biosci. Biochem. Bioinform."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0075","doi-asserted-by":"crossref","first-page":"248","DOI":"10.1002\/ardp.200400998","article-title":"Delineation of receptor-ligand interactions at the human histamine H1 receptor by a combined approach of site-directed mutagenesis and computational techniques \u2013 or \u2013 how to bind the H1 receptor","volume":"338","author":"Jongejan","year":"2005","journal-title":"Arch. Pharm."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0080","doi-asserted-by":"crossref","first-page":"1529","DOI":"10.1007\/s00894-010-0666-z","article-title":"In silico binding characteristics between human histamine H1 receptor and antagonists","volume":"16","author":"Wang","year":"2010","journal-title":"J. Mol. Model."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0085","doi-asserted-by":"crossref","first-page":"284","DOI":"10.1007\/s00894-015-2824-9","article-title":"Towards predictive docking at aminergic G-protein coupled receptors","volume":"21","author":"Jakubik","year":"2015","journal-title":"J. Mol. Model."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0090","first-page":"2937","article-title":"Molecular determinants of ligand binding at the human histamine H1 receptor: site-directed mutagenesis results analyzed with ligand docking and molecular dynamics studies at H1 homology and crystal structure models","volume":"4","author":"Cordova-Sintjago","year":"2012","journal-title":"Chem. Pharm. Res."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0095","doi-asserted-by":"crossref","first-page":"e0154002","DOI":"10.1371\/journal.pone.0154002","article-title":"The quantum nature of drug-receptor interactions: deuteration changes binding affinities for histamine receptor ligands","volume":"11","author":"Krzan","year":"2016","journal-title":"PLoS One"},{"key":"10.1016\/j.jmgm.2017.05.010_bib0100","article-title":"Computational analysis of structure-based interactions for novel H1-antihistamines","volume":"17","author":"Yang","year":"2016","journal-title":"Int. J. Mol. Sci."},{"issue":"July\u2013September","key":"10.1016\/j.jmgm.2017.05.010_bib0105","first-page":"742","article-title":"A computational study of histamine H1-receptor agonist activity using QSPR and molecular surface electrostatic potential","volume":"1","author":"Abu-Awwad","year":"2009","journal-title":"Int. J. ChemTech Res."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0110","doi-asserted-by":"crossref","first-page":"351","DOI":"10.1002\/prot.10613","article-title":"A hierarchical approach to all-atom protein loop prediction","volume":"55","author":"Jacobson","year":"2004","journal-title":"Proteins-Struct. Funct. Bioinform."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0115","doi-asserted-by":"crossref","first-page":"597","DOI":"10.1016\/S0022-2836(02)00470-9","article-title":"On the role of the crystal environment in determining protein side-chain conformations","volume":"320","author":"Jacobson","year":"2002","journal-title":"J. Mol. Biol."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0120","doi-asserted-by":"crossref","first-page":"bar009","DOI":"10.1093\/database\/bar009","article-title":"UniProt knowledgebase: a hub of integrated protein data","volume":"2011","author":"Magrane","year":"2011","journal-title":"Database: J. Biol. Databases Curation"},{"key":"10.1016\/j.jmgm.2017.05.010_bib0125","doi-asserted-by":"crossref","first-page":"221","DOI":"10.1007\/s10822-013-9644-8","article-title":"Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments","volume":"27","author":"Sastry","year":"2013","journal-title":"J. Comput. Aided Mol. Des."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0130","doi-asserted-by":"crossref","first-page":"281","DOI":"10.1021\/acs.jctc.5b00864","article-title":"OPLS3: a force field providing broad coverage of drug-like small molecules and proteins","volume":"12","author":"Harder","year":"2016","journal-title":"J. Chem. Theory Comput."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0135","doi-asserted-by":"crossref","first-page":"6177","DOI":"10.1021\/jm051256o","article-title":"Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes","volume":"49","author":"Friesner","year":"2006","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0140","doi-asserted-by":"crossref","first-page":"1739","DOI":"10.1021\/jm0306430","article-title":"Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy","volume":"47","author":"Friesner","year":"2004","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0145","doi-asserted-by":"crossref","first-page":"1660","DOI":"10.1016\/j.str.2009.10.010","article-title":"A role for a specific cholesterol interaction in stabilizing the Apo configuration of the human A(2A) adenosine receptor","volume":"17","author":"Lyman","year":"2009","journal-title":"Structure"},{"key":"10.1016\/j.jmgm.2017.05.010_bib0150","doi-asserted-by":"crossref","first-page":"9954","DOI":"10.1021\/jp003020w","article-title":"Structure and dynamics of the TIP3P, SPC, and SPC\/E water models at 298K","volume":"105","author":"Mark","year":"2001","journal-title":"J. Phys. Chem. A"},{"key":"10.1016\/j.jmgm.2017.05.010_bib0155","first-page":"1097","article-title":"The LBFGS quasi-Newtonian method for molecular modeling prion AGAAAAGA amyloid fibrils","volume":"04","author":"Zhang","year":"2012","journal-title":"Nat. Sci."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0160","doi-asserted-by":"crossref","first-page":"529","DOI":"10.1002\/jcc.10402","article-title":"Partial rigid-body dynamics in NPT, NPAT and NP gamma T ensembles for proteins and membranes","volume":"25","author":"Ikeguchi","year":"2004","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0165","doi-asserted-by":"crossref","first-page":"529","DOI":"10.1002\/jcc.10402","article-title":"Partial rigid-body dynamics in NPT, NPAT and NP\u03b3T ensembles for proteins and membranes","volume":"25","author":"Ikeguchi","year":"2004","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0170","doi-asserted-by":"crossref","first-page":"2485","DOI":"10.1002\/jcc.21237","article-title":"MILCH SHAKE: an efficient method for constraint dynamics applied to alkanes","volume":"30","author":"Bailey","year":"2009","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0175","doi-asserted-by":"crossref","first-page":"54101","DOI":"10.1063\/1.1839571","article-title":"Gaussian split Ewald A fast Ewald mesh method for molecular simulation","volume":"122","author":"Shan","year":"2005","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0180","doi-asserted-by":"crossref","first-page":"1426","DOI":"10.1063\/1.472005","article-title":"Molecular dynamics with multiple time scales: the selection of efficient reference system propagators","volume":"105","author":"Stuart","year":"1996","journal-title":"J. Chem. Phys."},{"year":"2006","series-title":"Scalable Algorithms for Molecular Dynamics Simulations on Commodity Clusters","author":"Bowers","key":"10.1016\/j.jmgm.2017.05.010_bib0185"},{"key":"10.1016\/j.jmgm.2017.05.010_bib0190","doi-asserted-by":"crossref","first-page":"10983","DOI":"10.1021\/jp982533o","article-title":"Generalized born model based on a surface integral formulation","volume":"102","author":"Ghosh","year":"1998","journal-title":"J. Phys. Chem. B"},{"key":"10.1016\/j.jmgm.2017.05.010_bib0195","doi-asserted-by":"crossref","first-page":"72","DOI":"10.1002\/jcc.20307","article-title":"What role do surfaces play in GB models? A new-generation of surface-generalized Born model based on a novel Gaussian surface for biomolecules","volume":"27","author":"Yu","year":"2006","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0200","doi-asserted-by":"crossref","first-page":"2794","DOI":"10.1002\/prot.23106","article-title":"The VSGB 2.0 model: a next generation energy model for high resolution protein structure modeling","volume":"79","author":"Li","year":"2011","journal-title":"Proteins-Struct. Funct. Bioinform."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0205","doi-asserted-by":"crossref","first-page":"281","DOI":"10.1021\/acs.jctc.5b00864","article-title":"OPLS3: a force field providing broad coverage of drug-like small molecules and proteins","volume":"12","author":"Harder","year":"2016","journal-title":"J. Chem. Theory Comput."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0210","doi-asserted-by":"crossref","first-page":"11225","DOI":"10.1021\/ja9621760","article-title":"Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids","volume":"118","author":"Jorgensen","year":"1996","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0215","doi-asserted-by":"crossref","DOI":"10.1007\/s00894-015-2824-9","article-title":"Towards predictive docking at aminergic G-protein coupled receptors","volume":"21","author":"Jakubik","year":"2015","journal-title":"J. Mol. Model."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0220","doi-asserted-by":"crossref","first-page":"889","DOI":"10.1021\/ar000033j","article-title":"Calculating structures and free energies of complex molecules:\u2009combining molecular mechanics and continuum models","volume":"33","author":"Kollman","year":"2000","journal-title":"Acc. Chem. Res."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0225","doi-asserted-by":"crossref","first-page":"69","DOI":"10.1021\/ci100275a","article-title":"Assessing the performance of the MM\/PBSA and MM\/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulations","volume":"51","author":"Hou","year":"2011","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0230","doi-asserted-by":"crossref","first-page":"8408","DOI":"10.1021\/jp404160y","article-title":"Assessing the performance of MM\/PBSA and MM\/GBSA methods. 3. The impact of force fields and ligand charge models","volume":"117","author":"Xu","year":"2013","journal-title":"J. Phys. Chem. B"},{"key":"10.1016\/j.jmgm.2017.05.010_bib0235","doi-asserted-by":"crossref","first-page":"16719","DOI":"10.1039\/C4CP01388C","article-title":"Assessing the performance of MM\/PBSA and MM\/GBSA methods. 4. Accuracies of MM\/PBSA and MM\/GBSA methodologies evaluated by various simulation protocols using PDBbind data set","volume":"16","author":"Sun","year":"2014","journal-title":"PCCP"},{"key":"10.1016\/j.jmgm.2017.05.010_bib0240","doi-asserted-by":"crossref","first-page":"22129","DOI":"10.1039\/C6CP03670H","article-title":"Assessing the performance of the MM\/PBSA and MM\/GBSA methods. 6. Capability to predict protein\u2013protein binding free energies and re-rank binding poses generated by protein\u2013protein docking","volume":"18","author":"Chen","year":"2016","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0245","doi-asserted-by":"crossref","first-page":"866","DOI":"10.1002\/jcc.21666","article-title":"Assessing the performance of the molecular mechanics\/poisson boltzmann surface area and molecular mechanics\/generalized born surface area methods. II. The accuracy of ranking poses generated from docking","volume":"32","author":"Hou","year":"2010","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0250","doi-asserted-by":"crossref","first-page":"866","DOI":"10.1002\/jcc.21666","article-title":"Assessing the performance of the MM\/PBSA and MM\/GBSA methods: II. The accuracy of ranking poses generated from docking","volume":"32","author":"Hou","year":"2011","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0255","doi-asserted-by":"crossref","first-page":"1019","DOI":"10.1124\/mol.109.058651","article-title":"Interactions of histamine H1-receptor agonists and antagonists with the human histamine H4-receptor","volume":"76","author":"Deml","year":"2009","journal-title":"Mol. Pharmacol."},{"key":"10.1016\/j.jmgm.2017.05.010_bib0260","doi-asserted-by":"crossref","first-page":"959","DOI":"10.1016\/j.ejmech.2004.07.009","article-title":"Homology modelling and binding site mapping of the human histamine H1 receptor","volume":"39","author":"Kiss","year":"2004","journal-title":"Eur. J. Med. Chem."}],"container-title":["Journal of Molecular Graphics and Modelling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326317301766?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326317301766?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,10,21]],"date-time":"2025-10-21T20:54:27Z","timestamp":1761080067000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1093326317301766"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2017,8]]},"references-count":52,"alternative-id":["S1093326317301766"],"URL":"https:\/\/doi.org\/10.1016\/j.jmgm.2017.05.010","relation":{},"ISSN":["1093-3263"],"issn-type":[{"type":"print","value":"1093-3263"}],"subject":[],"published":{"date-parts":[[2017,8]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Can human allergy drug fexofenadine, an antagonist of histamine (H1) receptor, be used to treat dog and cat? Homology modeling, docking and molecular dynamic Simulation of three H1 receptors in complex with fexofenadine","name":"articletitle","label":"Article Title"},{"value":"Journal of Molecular Graphics and Modelling","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.jmgm.2017.05.010","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2017 Elsevier Inc. All rights reserved.","name":"copyright","label":"Copyright"}]}}