{"title":"MOLECULAR MODELLING DESIGN AND OPIOID BINDING AFFINITY EVALUATION OF NEW 4-CHROMANONE DERIVATIVES","authors":"M. Ezzat, B. A. Razik","doi":"10.15414/JMBFS.2021.10.4.531-535","DOIUrl":null,"url":null,"abstract":"The pharmacotherapy treatment of pain is an active and motivated area of investigation for treatment with free side effects. This paper presents the docking ability of twenty-five analogues of 4-Chromanone derivatives inside the crystal structure of μ opioid receptor to estimate the binding affinity of each derivative. Molecular modelling design approach applied to identify the effective substation position with generation of 989 novel 4-Chromanone derivatives. The final result of the most active twenty novel 4-Chromanone derivatives with docking affinity range (-9.89 to -9.34) kcal/mol were selected as promising hit ligand drugs comparing with morphine docking affinity at (-6.02) kcal/mol.","PeriodicalId":22746,"journal":{"name":"The Journal of Microbiology, Biotechnology and Food Sciences","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2021-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"3","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Journal of Microbiology, Biotechnology and Food Sciences","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.15414/JMBFS.2021.10.4.531-535","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 3
Abstract
The pharmacotherapy treatment of pain is an active and motivated area of investigation for treatment with free side effects. This paper presents the docking ability of twenty-five analogues of 4-Chromanone derivatives inside the crystal structure of μ opioid receptor to estimate the binding affinity of each derivative. Molecular modelling design approach applied to identify the effective substation position with generation of 989 novel 4-Chromanone derivatives. The final result of the most active twenty novel 4-Chromanone derivatives with docking affinity range (-9.89 to -9.34) kcal/mol were selected as promising hit ligand drugs comparing with morphine docking affinity at (-6.02) kcal/mol.