{"title":"Molecular Docking Studies of Novel Thiazolidinedionederivatives as PPARγ Modulators","authors":"Deepak Shilkar, Sabina Yasmin","doi":"10.14805/jphchem.2023.art124","DOIUrl":"https://doi.org/10.14805/jphchem.2023.art124","url":null,"abstract":"Thiazolidinediones (TZDs), a well-known target of peroxisome proliferated receptors (PPARγ), have been clinically used as antidiabetic agents. PPARs belong to the nuclear receptor superfamily and are important targets (PPARs) for drugs that treat various metabolic disorders such as diabetes. We present comparative research on the meta-para substitution of benzylidene derivatives of thiazolidine-2,4-diones to identify their potential as modulators of PPARγ. PPARs are key drug targets in treating a range of metabolic disorders. In our previous study, we described 4-hydroxy benzylidene derivatives of thiazolidine-2,4-diones that exhibited a reversed orientation in the active site of PPARγ. The established pharmacophore was also discussed concerning the reversed conformation of the TZD fitting. In current silico studies, a focus is placed on meta-para-substituted benzylidene derivatives to identify H-bonding interactions analogous to those observed in the acidic head of rosiglitazone. All designed compounds exhibited strong hydrogen bonding interactions and displayed superior interaction energies compared to their monohydroxy counterparts. The results of a predicted ADMET report indicated that all molecules exhibited favourable hERG I & II properties, suggesting excellent metabolic stability.","PeriodicalId":508712,"journal":{"name":"Journal of Pharmaceutical Chemistry","volume":"82 7","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139179510","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Synthesis, crystal structure, and Hirschfeld surface analysis of novel ethyl 5-bromo-2-(4-methoxyphenyl) oxazole-4-carboxylate","authors":"S. Murtuja, Venkatesan Jayaprakash, B. N. Sinha","doi":"10.14805/jphchem.2023.art297","DOIUrl":"https://doi.org/10.14805/jphchem.2023.art297","url":null,"abstract":"A new oxazole derivative, ethyl 5-bromo-2-(4-methoxyphenyl) oxazole-4-carboxylate, was synthesized and characterized by IR spectroscopy, 13C NMR, Mass spectroscopy, and single-crystal X-ray diffraction analysis. The asymmetric unit of the title compound has two independent molecules (A and B) arranged in an inverted planar orientation, stabilized by intramolecular C-H…O and C-H…N hydrogen bonds and intermolecular C-H…O hydrogen bonds. The crystallographic parameter for the structure C13H12BrNO4 is M =326.15 g/mol, monoclinic, sp. gr. P21/n (no. 14), a = 14.828(2) Å, b = 7.1335(9) Å, c = 25.119(2) Å, β = 100.066(11) °, V = 2616.1(6) Å3, Z = 8. Hirschfeld surface analysis and two-dimensional fingerprint plots provided insight into the short intermolecular interactions, and it was found that H···H (34.4%) interactions contributed the most to the intermolecular interactions. In contrast, the contribution of C · · · C (2.5 %) remained the least among all the interactions.","PeriodicalId":508712,"journal":{"name":"Journal of Pharmaceutical Chemistry","volume":"37 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139360438","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}