{"title":"应用Ab Initio计算Flutab药物中生物活性成分的偶极矩","authors":"Raghad Alajlani, Amal Alssadi","doi":"10.4236/ojpc.2019.94013","DOIUrl":null,"url":null,"abstract":"Many of the technology and computational chemistry applications are used to study drugs and their biological effects. Flutab® drug contains Paracetamol, Diphenhydramine and Pseudoephedrine. Ab-initio calculations were performed at DFT/B3LYP and HF methods with three basis sets, namely, STO-3G, 3-21G, and 6-31G(d) in order to calculate the dipole moments of the three constituents of Flutab® drug. The Diphenhydramine compound was found to be the most stable constituent, with the lowest value of dipole moment.","PeriodicalId":59839,"journal":{"name":"物理化学期刊(英文)","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2019-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Dipole Moments of the Bioactive Constituents Present in Flutab Drug by Ab-Initio Calculations\",\"authors\":\"Raghad Alajlani, Amal Alssadi\",\"doi\":\"10.4236/ojpc.2019.94013\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Many of the technology and computational chemistry applications are used to study drugs and their biological effects. Flutab® drug contains Paracetamol, Diphenhydramine and Pseudoephedrine. Ab-initio calculations were performed at DFT/B3LYP and HF methods with three basis sets, namely, STO-3G, 3-21G, and 6-31G(d) in order to calculate the dipole moments of the three constituents of Flutab® drug. The Diphenhydramine compound was found to be the most stable constituent, with the lowest value of dipole moment.\",\"PeriodicalId\":59839,\"journal\":{\"name\":\"物理化学期刊(英文)\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2019-10-31\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"物理化学期刊(英文)\",\"FirstCategoryId\":\"1089\",\"ListUrlMain\":\"https://doi.org/10.4236/ojpc.2019.94013\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"物理化学期刊(英文)","FirstCategoryId":"1089","ListUrlMain":"https://doi.org/10.4236/ojpc.2019.94013","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Dipole Moments of the Bioactive Constituents Present in Flutab Drug by Ab-Initio Calculations
Many of the technology and computational chemistry applications are used to study drugs and their biological effects. Flutab® drug contains Paracetamol, Diphenhydramine and Pseudoephedrine. Ab-initio calculations were performed at DFT/B3LYP and HF methods with three basis sets, namely, STO-3G, 3-21G, and 6-31G(d) in order to calculate the dipole moments of the three constituents of Flutab® drug. The Diphenhydramine compound was found to be the most stable constituent, with the lowest value of dipole moment.
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