Journal of Pharmaceutical Chemistry
https://pubs.vensel.org/index.php/jphchem
<p>JPC is an open-access online peer-reviewed journal, publishing research articles from pharmaceutical sciences and its allied disciplines.</p>Vensel PublicationsenJournal of Pharmaceutical Chemistry2349-5731<p>Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a <a href="http://creativecommons.org/licenses/by/3.0/" target="_new">Creative Commons Attribution License</a> that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.</p>Molecular Docking Studies of Novel Thiazolidinedionederivatives as PPARγ Modulators
https://pubs.vensel.org/index.php/jphchem/article/view/124
<p><span dir="ltr" role="presentation">Thiazolidinediones (TZDs), a well-known target of peroxisome proliferated receptors </span><span dir="ltr" role="presentation">(PPAR</span><span dir="ltr" role="presentation">γ</span><span dir="ltr" role="presentation">), have been clinically used as antidiabetic agents. PPARs belong to the nuclear </span><span dir="ltr" role="presentation">receptor superfamily and are important targets (PPARs) for drugs that treat various </span><span dir="ltr" role="presentation">metabolic disorders such as diabetes. We present comparative research on the meta-</span><span dir="ltr" role="presentation">para substitution of benzylidene derivatives of thiazolidine-2,4-diones to identify their </span><span dir="ltr" role="presentation">potential as modulators of PPAR</span><span dir="ltr" role="presentation">γ</span><span dir="ltr" role="presentation">.</span> <span dir="ltr" role="presentation">PPARs are key drug targets in treating a range </span><span dir="ltr" role="presentation">of metabolic disorders.</span> <span dir="ltr" role="presentation">In our previous study, we described 4-hydroxy benzylidene </span><span dir="ltr" role="presentation">derivatives of thiazolidine-2,4-diones that exhibited a reversed orientation in the active </span><span dir="ltr" role="presentation">site of PPAR</span><span dir="ltr" role="presentation">γ</span><span dir="ltr" role="presentation">. The established pharmacophore was also discussed concerning the reversed </span><span dir="ltr" role="presentation">conformation of the TZD fitting. In current silico studies, a focus is placed on meta-para-</span><span dir="ltr" role="presentation">substituted benzylidene derivatives to identify H-bonding interactions analogous to those </span><span dir="ltr" role="presentation">observed in the acidic head of rosiglitazone. All designed compounds exhibited strong </span><span dir="ltr" role="presentation">hydrogen bonding interactions and displayed superior interaction energies compared to </span><span dir="ltr" role="presentation">their monohydroxy counterparts. The results of a predicted ADMET report indicated that </span><span dir="ltr" role="presentation">all molecules exhibited favourable hERG I & II properties, suggesting excellent metabolic </span><span dir="ltr" role="presentation">stability.</span></p>
Research ArticlesDrug DiscoveryThiazolidinedionePPARγ Modulatorsmetabolic disordersDeepak ShilkarSabina Yasmin
Copyright (c) 2023 Journal of Pharmaceutical Chemistry
https://creativecommons.org/licenses/by-sa/4.0
2023-12-142023-12-14122110.14805/jphchem.2023.art124Synthesis, crystal structure, and Hirschfeld surface analysis of novel ethyl 5-bromo-2-(4-methoxyphenyl) oxazole-4-carboxylate
https://pubs.vensel.org/index.php/jphchem/article/view/297
<p>A new oxazole derivative, ethyl 5-bromo-2-(4-methoxyphenyl) oxazole-4-carboxylate, was synthesized and characterized by IR spectroscopy, <sup>13</sup>C 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 C<sub>13</sub>H<sub>12</sub>BrNO<sub>4 </sub>is <em>M </em>=326.15 g/mol, monoclinic, sp. gr. P2<sub>1</sub>/n (no. 14), <em>a</em> = 14.828(2) Å, <em>b</em> = 7.1335(9) Å, <em>c</em> = 25.119(2) Å, <em>β</em> = 100.066(11) °, <em>V </em>= 2616.1(6) Å<sup>3</sup>, <em>Z</em> = 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.</p>
Research ArticlesoxazoleNMRmass spectroscopysingle-crystal X-ray diffractionHirschfeld surface analysistwo-dimensional fingerprint plotsSheikh MurtujaVenkatesan JayaprakashBarij Nayan Sinha
Copyright (c) 2023 Journal of Pharmaceutical Chemistry
https://creativecommons.org/licenses/by-sa/4.0
2023-07-112023-07-1110.14805/jphchem.2023.art297