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

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Title Synthesis, crystal structure, density functional theory, Hirshfeld surface analysis and molecular docking studies of 2-(2-phenylanthracen-9-yl)thiophene derivatives
 
Creator Manickam, R
Jagadeesan, G
Srinivasan, G
 
Subject Thiophene
Heterocyclic
Molecular modelling studies
Hirshfeld surface analysis
Density functional theory
 
Description 439-445
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.
 
Date 2021-03-03T04:56:38Z
2021-03-03T04:56:38Z
2021-03
 
Type Article
 
Identifier 0975-0983(Online); 0376-4699(Print)
http://nopr.niscair.res.in/handle/123456789/56388
 
Language en_US
 
Rights CC Attribution-Noncommercial-No Derivative Works 2.5 India
 
Publisher NISCAIR-CSIR, India
 
Source IJC-B Vol.60B(03) [March 2021]