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<p>Synthesis, crystal structure, density functional theory, Hirshfeld surface analysis and molecular docking studies of 2-(2-phenylanthracen-9-yl)thiophene derivatives</p><p> </p>

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Title Statement <p>Synthesis, crystal structure, density functional theory, Hirshfeld surface analysis and molecular docking studies of 2-(2-phenylanthracen-9-yl)thiophene derivatives</p><p> </p>
 
Added Entry - Uncontrolled Name Gajendran, Jagadeesan ; Jeppiaar Engineering College Anna University
Jagadeesan, G ; Department of Physics, Jeppiaar Engineering College, Jeppiaar Nagar, OMR, Chennai 600 119, India
Srinivasan, G ; PG and Research Department of Physics, Government Arts College for Men (Autonomous), University of Madras, Nandanam, Chennai 600 035, India
 
Uncontrolled Index Term Thiophene, heterocyclic, molecular modelling studies, Hirshfeld surface analysis, density functional theory
 
Summary, etc. <p>Thiophene containing molecules have been distinguished as potential candidates in the largely emergent chemical world of heterocyclic compounds that show likely pharmacological characteristics. The knowledge of a mixture of synthetic pathways and the different physicochemical parameters of such compounds describe the especial interest of medicinal chemists to produce combinatorial collections and carry out in-depth efforts in the search of lead molecules. Among the various group of compounds studied, thiophene moieties stand out as unique in features due to their biological, pharmacological and medicinal properties. Synthesis, crystal structure, conformation and density functional theory of 2-(2-phenylanthracen-9-yl)thiophene derivative have been investigated in detail. Thiophene moiety are in planar conformation and having C-H…O type of hydrogen bonds and Van der Waals forces. Density functional theory has been applied to the thiophene derivative. Thiophene compounds score highly against the targeted protein and can be compared to the co-crystal ligand. Hirshfeld surface studies have been used to confirm and quantify the supramolecular features.</p><p> </p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section B (IJC-B)
2021-03-16 16:32:53
 
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http://op.niscair.res.in/index.php/IJCB/article/view/34731
 
Data Source Entry Indian Journal of Chemistry -Section B (IJC-B); ##issue.vol## 60, ##issue.no## 3 (2021): Indian Journal of Chemistry- Section-B, (IJCB)
 
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