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Sci. Lett. J. 2016, 5: 237
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Research Article
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Full Text
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Synthesis, spectroscopic analysis and molecular docking studies of 4-chloro-3-methylphenyl quinoline-2-carboxylate
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Fazal Edakota, Shana Parveen Sb, Monirah A. Al-Alshaikhc, C. Yohannan Panickerb, Ali A. El-Emamd, Subban Nagarajane
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a Department of Studies in Chemistry, University of Mysore, Mysore-570 005, India
b Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India
c Department of Chemistry, College of Science, King Saud University, Riyadh 11451, Saudi Arabia
d Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia
e Spice and Flavor Science Department, CSIR-Central Food Technological Research Institute, Mysore, India
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Abstract |
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The prepared 4-chloro-3-methylphenyl quinoline-2-carboxylate has been investigated by both experimental and theoretical methods, by FT-IR, FT-Raman and NMR techniques. The stability of the strucutre and entire calculations has been performed by DFT method. Potential energy distributions of normal modes of vibrations connected with the vibrations are accomplished applying GAR2PED program. Natural bonding orbital assessment has been completed with a reason to clarify charge transfer or conjugative interaction, the intramolecule rehybridization and delocalization of electron density within the molecule. NMR spectral assessment had been made with choosing structure property relationship by chemical shifts along with magnetic shielding effects regarding the title compound. The hyperpolarizability values, Molecular electrostatic potential, HOMO-LUMO analysis were reported. The docked ligand title compound forms a stable complex with CDK inhibitors and gives a binding affinity value of -7.2 and the results suggest that the title compound might exhibit inhibitory activity against CDK inhibitors.
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Keywords
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DFT; quinoline; FT-IR; FT-Raman; Molecular docking
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