{"title":"Theorectical Study of Tautomerism, Physicochemical and ADMET Properties of 2-Pyridone Derivatives","authors":"Nadjet Sadallah, Imad Eddine Charif, Hafida Chemouri","doi":"10.1134/S0040579523070126","DOIUrl":null,"url":null,"abstract":"<p>Physicochemical and pharmacokinetic properties represent the fundamental properties of drugs and affect their bioavailability. In this work, these properties are calculated and used to determine the preference of selected tautomers. 2-pyridones are nitrogen-containing heterocyclics that play an important role in drug design. All the Hydroxpyridone (HPYR)/ pyridone (PYR) tautomers studied in this work are lipophilic molecules. We also conclude that HPYRs are more lipophilic (more soluble in <i>n</i>-octanol) than PYRs. The bioavailability of the studied compounds was determined using ADMET analysis. The results showed that most of the 2-pyridones derivatives can be used orally and do not exhibit neurotoxicity effects. We also studied the tautomerization of 2-pyridones which can be done by two possible mechanisms, the classical pathway and dimerization in different phases. The calculations were carried out in the gas phase and in solution using quantum chemistry methods.</p>","PeriodicalId":798,"journal":{"name":"Theoretical Foundations of Chemical Engineering","volume":null,"pages":null},"PeriodicalIF":0.7000,"publicationDate":"2024-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Theoretical Foundations of Chemical Engineering","FirstCategoryId":"5","ListUrlMain":"https://link.springer.com/article/10.1134/S0040579523070126","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"ENGINEERING, CHEMICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Physicochemical and pharmacokinetic properties represent the fundamental properties of drugs and affect their bioavailability. In this work, these properties are calculated and used to determine the preference of selected tautomers. 2-pyridones are nitrogen-containing heterocyclics that play an important role in drug design. All the Hydroxpyridone (HPYR)/ pyridone (PYR) tautomers studied in this work are lipophilic molecules. We also conclude that HPYRs are more lipophilic (more soluble in n-octanol) than PYRs. The bioavailability of the studied compounds was determined using ADMET analysis. The results showed that most of the 2-pyridones derivatives can be used orally and do not exhibit neurotoxicity effects. We also studied the tautomerization of 2-pyridones which can be done by two possible mechanisms, the classical pathway and dimerization in different phases. The calculations were carried out in the gas phase and in solution using quantum chemistry methods.
期刊介绍:
Theoretical Foundations of Chemical Engineering is a comprehensive journal covering all aspects of theoretical and applied research in chemical engineering, including transport phenomena; surface phenomena; processes of mixture separation; theory and methods of chemical reactor design; combined processes and multifunctional reactors; hydromechanic, thermal, diffusion, and chemical processes and apparatus, membrane processes and reactors; biotechnology; dispersed systems; nanotechnologies; process intensification; information modeling and analysis; energy- and resource-saving processes; environmentally clean processes and technologies.