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Novel Ti/Al(OH)3 and Fe/Al(OH)3 Nano Catalyzed 4-Acetamidophenyl 3-((Z)-but-2-enoyl)phenylcarbamate Synthesis and its Molecular Docking,Quantum Chemical Studies |
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| Authors: | Thirumurugan C Bharathi A Kalaivanan C Guo Shenghui Mohan A Murugesan G Samikannu Prabu Lalitha A Vadivel P |
| Affiliation: | 1.PG & Research Department of Chemistry, Sri Vidya Mandir Arts and Science College, Uthangarai, Krishnagiri, Tamil Nadu, 636902, India ;2.Department of Chemistry, The Kavery Engineering College, Mecheri, Salem, Tamil Nadu, 636453, India ;3.Department of Chemistry, K. Ramakrishnan College of Technology (Autonomous), Samayapuram, Tiruchirapalli, Tamil Nadu, 621 112, India ;4.Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming, 650093, China ;5.Department of Physics, Vel Tech Rangarajan Dr. Sagunthala R and D Institute of Science and Technology, Avadi, Chennai, Tamil Nadu, 600062, India ;6.Graduate Institute of Environmental Engineering National Central University, Tao-Yuan City, 32001, Taiwan ;7.Department of Chemistry, Periyar University, Salem, Tamil Nadu, 636011, India ;8.Department of Chemistry, Salem Sowdeswari College, Salem, Tamil Nadu, 636010, India ; |
| Abstract: | A series of novel 4-acetamidophenyl 3-((Z)-but-2-enoyl)phenylcarbamate based chalcone moieties have been synthesized via green chemical Ti/Al(OH)3 and Fe/Al(OH)3 nano catalyzed pathway and spectroscopic authentication of these synthesized molecules were interpreted by FT-IR, 1H-NMR, 13C-NMR, Mass and elemental analysis. In-silico molecular docking studies of the compounds exhibited excellent binding energy (??8.06 kcal and ??8.94 kcal) towards the essential requirements of targeted compounds for EGFR receptor bearing quinazoline inhibitor (PDB ID: 1M17(Lapitinib). UV–Vis and fluorescence spectroscopy measurements evidenced that there is a significant effect on the absorption and emission spectra. Cyclic voltammetry (CV) studies reveal that HOMO and LUMO values of the compounds are evidenced that band along with intra molecular charge transfer character (D-π-A). The red shift maxima (500 nm) of the emission spectra in various solvent were increasing with the solvent polarity. Graphical Abstract |
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