Nedjla Khelfa, S. Belaidi, Enfel Zerroug, F. Soualmia, Samir CHTITA
{"title":"In silico-based identification of new anti-PfDHFR drug candidates via 1,3,5-triazine derivatives","authors":"Nedjla Khelfa, S. Belaidi, Enfel Zerroug, F. Soualmia, Samir CHTITA","doi":"10.3233/mgc-220111","DOIUrl":null,"url":null,"abstract":"Quantitative structure-activity relationship study was used to investigate the relationship between anti-PfDHFR activity and structure of twenty-eight 1,3,5-triazine derivatives. We performed benchmark studies on the molecular geometry, electron properties of 1,3,5-triazine using semi-empirical(PM3), density functional theory and post Hartree-Fock methods. Followed by a QSAR study using multiple linear regression (MLR) and artificial neural networks (ANN). The QSAR models developed allow identify/describe the relationship between the biological activity of the molecules and their molecular descriptors (topological, physicochemical, electronic...). A further external set of compounds was used for validation where a high correlation between experimental and predicted anti-PfDHFR activity values is noticed. This QSAR study provides useful information for developing novel PfDHFR inhibitors. The set’s ADME properties and drug similarities, as well as newly produced compounds and reference ligand, were investigated. These findings would be extremely useful in guiding optimization for the development of new anti-PfDHFR drug candidates.","PeriodicalId":18027,"journal":{"name":"Main Group Chemistry","volume":null,"pages":null},"PeriodicalIF":1.3000,"publicationDate":"2023-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Main Group Chemistry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.3233/mgc-220111","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
Quantitative structure-activity relationship study was used to investigate the relationship between anti-PfDHFR activity and structure of twenty-eight 1,3,5-triazine derivatives. We performed benchmark studies on the molecular geometry, electron properties of 1,3,5-triazine using semi-empirical(PM3), density functional theory and post Hartree-Fock methods. Followed by a QSAR study using multiple linear regression (MLR) and artificial neural networks (ANN). The QSAR models developed allow identify/describe the relationship between the biological activity of the molecules and their molecular descriptors (topological, physicochemical, electronic...). A further external set of compounds was used for validation where a high correlation between experimental and predicted anti-PfDHFR activity values is noticed. This QSAR study provides useful information for developing novel PfDHFR inhibitors. The set’s ADME properties and drug similarities, as well as newly produced compounds and reference ligand, were investigated. These findings would be extremely useful in guiding optimization for the development of new anti-PfDHFR drug candidates.
期刊介绍:
Main Group Chemistry is intended to be a primary resource for all chemistry, engineering, biological, and materials researchers in both academia and in industry with an interest in the elements from the groups 1, 2, 12–18, lanthanides and actinides. The journal is committed to maintaining a high standard for its publications. This will be ensured by a rigorous peer-review process with most articles being reviewed by at least one editorial board member. Additionally, all manuscripts will be proofread and corrected by a dedicated copy editor located at the University of Kentucky.