Spectroscopic characterizations, RDG and docking study of 2-[3-(4-chlorophenyl)-5-(4-(propane-2-yl) phenyl)-4,5-dihydro-1H pyrozol-1-yl]-4-(4-fluorophenyl)-1,3-thiazole
Author:
Babiyana Stephen1, Balachandran Vadivel2, Thirughanasambantham Neelamegam2, Viji Arangarajan3, Narayana Badiadka4, Salian Vinutha V.4, Alharbi Naiyf S.5, Khaled Jamal M.5
Affiliation:
1. Department of Physics , Holy Cross College (Autonomous) (Affiliated to Bharathidasan University) , Tiruchirappalli , 620002 , India 2. Arignar Anna Government Arts College (Affiliated to Bharathidasan University) , Musiri , Tiruchirappalli , 621211 , India 3. Department of Physics , Kongunadu College of Engineering & Technology , Thottiyam , Tiruchirappalli , 621215 , Tamil Nadu , India 4. Department of Studies in Chemistry , Mangalore University , Mangalagangothri , Mangaluru , 574199 , India 5. Department of Botany and Microbiology, College of Science , King Saud University , P. O. Box 2455 , Riyadh , 11451 , Saudi Arabia
Abstract
Abstract
The theoretical calculations for 2-[3-(4-chlorophenyl)-5-(4-(propane-2-yl) phenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-(4-fluorophenyl)-1,3-thiazole (CPDFT) are performed using the Density Functional Theory (DFT) technique employing the B3LYP/cc-pVDZ and LanL2MB basis sets. Theoretical infrared (IR) and Raman frequencies as well as structural investigation were performed. The molecular structure demonstrating the presence of charge transfer and determining the bond length, bond angle of the header molecule. FMO deals about the both occupied and unoccupied orbitals of the molecule are computed. A molecular electrostatic potential map was created and analysed to identify the sites of electrophilic and nucleophilic areas of CPDFT. The ligand-protein interaction of the title compound was assessed by docking studies, indicating a strong affinity between the title compound and the target macromolecules. A reduced density gradient graph, electron localization electron and Localized orbital locator was employed to discern the non-covalent interactions of CPDFT.
Publisher
Walter de Gruyter GmbH
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