Y. Sert, S. Lahmidi, Mohamed El Hafi
Apr 15, 2020
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Influential Citations
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Journal
Journal of Molecular Structure
Abstract
Abstract In this paper, the compound ethyl 2-(5-methyl-1,2,4-triazolo[1,5-a]pyrimidin-7-yl)pent-4-enoate was synthesized and identified by FT-IR,1H and 13C NMR, UV–Vis. And single crystal x-ray diffraction. In addition, theoretical calculations including an optimized structure analysis, Hirshfeld surface analysis, High Occupied Molecular Orbital (HOMO)-Lowest Unoccupied Molecular Orbital (LUMO) analysis, UV–Vis. parameters with an IEFPCM solvent model, MEP-Molecular Electrostatic Potential and NLO-Non-Linear Optical properties and a molecular docking analysis were carried out. All theoretical computations were performed by the DFT/B3LYP functional and the 6–311++G(d,p) basis set in the ground state. The assignments of calculated infrared vibrational frequencies were performed using the VEDA4 software for the first time through the optimized structure’s chk*. and the experimental and theoretical data are in good agreement. In addition, molecular docking studies between ethyl 2-(5-methyl-1,2,4-triazolo[1,5-a]pyrimidin-7-yl)pent-4-enoateand the c-MET protein (PDB ID: 5EOB) were performed by using the AutoDock Vina program. The title molecule appears to be a good inhibitor for cancer treatment due to its binding energy and ability to adhere to the active sites of the protein.