{"title":"AT1受体拮抗剂的吸收、分布和理化性质建模/ Modelovanie absorpcie, distribúcie a fyzikálnochemických vlastnosti antagonistov AT1受体","authors":"Pavol Ježko, Viera Žufková, Milan Remko","doi":"10.1515/afpuc-2015-0028","DOIUrl":null,"url":null,"abstract":"Abstract The theoretical chemistry methods were used to elucidate absorption, distribution and physicochemical properties of AT1 receptor antagonists and dual angiotensin II and endothelin A receptor antagonist (PS-433540). Computed partition coefficients (ALOGPS method) studied for drugs varied between 2.98 and 6.66. Neutral compounds are described as lipophilic drugs. Telmisartan is a drug with the highest lipophilicity. The neutral forms of the studied AT1 receptor antagonists are practically insoluble in water, and their computed solubilities is in interval between 2.04 and 22.65 mg/l (ALOGpS method). The calculated pKa values for tetrazolyle moiety are in the range 3.92-5.00 and for carboxylic moiety 3.12-5.50. Telmisartan (polar surface area = 72.95 A) and irbesartan (polar surface area = 87.14 A) belong to the AT1 receptor antagonists with increased absorption.","PeriodicalId":7321,"journal":{"name":"Acta Facultatis Pharmaceuticae Universitatis Comenianae","volume":"31 1","pages":"20 - 31"},"PeriodicalIF":0.0000,"publicationDate":"2015-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"3","resultStr":"{\"title\":\"Modelling of absorption, distribution and physicochemical properties of AT1 receptor antagonists / Modelovanie absorpcie, distribúcie a fyzikálnochemických vlastnosti antagonistov AT1 receptorov\",\"authors\":\"Pavol Ježko, Viera Žufková, Milan Remko\",\"doi\":\"10.1515/afpuc-2015-0028\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Abstract The theoretical chemistry methods were used to elucidate absorption, distribution and physicochemical properties of AT1 receptor antagonists and dual angiotensin II and endothelin A receptor antagonist (PS-433540). Computed partition coefficients (ALOGPS method) studied for drugs varied between 2.98 and 6.66. Neutral compounds are described as lipophilic drugs. Telmisartan is a drug with the highest lipophilicity. The neutral forms of the studied AT1 receptor antagonists are practically insoluble in water, and their computed solubilities is in interval between 2.04 and 22.65 mg/l (ALOGpS method). The calculated pKa values for tetrazolyle moiety are in the range 3.92-5.00 and for carboxylic moiety 3.12-5.50. Telmisartan (polar surface area = 72.95 A) and irbesartan (polar surface area = 87.14 A) belong to the AT1 receptor antagonists with increased absorption.\",\"PeriodicalId\":7321,\"journal\":{\"name\":\"Acta Facultatis Pharmaceuticae Universitatis Comenianae\",\"volume\":\"31 1\",\"pages\":\"20 - 31\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2015-12-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"3\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Acta Facultatis Pharmaceuticae Universitatis Comenianae\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1515/afpuc-2015-0028\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Acta Facultatis Pharmaceuticae Universitatis Comenianae","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1515/afpuc-2015-0028","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Modelling of absorption, distribution and physicochemical properties of AT1 receptor antagonists / Modelovanie absorpcie, distribúcie a fyzikálnochemických vlastnosti antagonistov AT1 receptorov
Abstract The theoretical chemistry methods were used to elucidate absorption, distribution and physicochemical properties of AT1 receptor antagonists and dual angiotensin II and endothelin A receptor antagonist (PS-433540). Computed partition coefficients (ALOGPS method) studied for drugs varied between 2.98 and 6.66. Neutral compounds are described as lipophilic drugs. Telmisartan is a drug with the highest lipophilicity. The neutral forms of the studied AT1 receptor antagonists are practically insoluble in water, and their computed solubilities is in interval between 2.04 and 22.65 mg/l (ALOGpS method). The calculated pKa values for tetrazolyle moiety are in the range 3.92-5.00 and for carboxylic moiety 3.12-5.50. Telmisartan (polar surface area = 72.95 A) and irbesartan (polar surface area = 87.14 A) belong to the AT1 receptor antagonists with increased absorption.
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