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• W4301188032 endingPage "134255" @default.
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• W4301188032 abstract "• Single crystal was obtained by slow evaporation of ethanolic solution of pyrazole 3 and characterized by single crystal X-ray diffraction. • The Hirshfeld surface analysis was used to quantify the intermolecular contacts in the crystal packing. • The molecular geometry, HOMO-LUMO energies, electronic properties and MEP were computed using DFT/B3LYP and TD-DFT methods. • Molecular docking reveals robust interactions between the pyrazole 3 and EGFR proteins • ADME/T analysis show that the pyrazole 3 has an excellent pharmacokinetic profile and no toxicity risks. In the present work we report the experimental and computational investigations of (2-aminophenyl)[4-(4-chlorophenyl)-1,3-diphenyl-1H-pyrazol-5-yl]methanone (C 28 H 20 ClN 3 O). X-ray diffraction (XRD) showed that the undertaken compound 3 crystallized in a monoclinic system, space group P 2 1 / n . The structure exhibited both inter- and intramolecular hydrogen bonding contacts of the type N—H···X (X= O, N, Cl) and C—H···O, which ensured the stabilization of the crystal then the molecular structure. Hirshfeld surface analysis (HSA) showed that other unconventional interactions such as H⋯H (48%) and C⋯H (28%) contributed as well in the molecular assembly. The energy of the HOMO and LUMO orbitals, the molecular electrostatic potential (MEP) and the absorption spectrum were generated using the density functional theory (DFT). The MEP map showed areas of the negative potential region around the electronegative atoms O1 and N3, while the maximum positive sites were around the hydrogen atoms of the amine group. The experimental and computed UV-Vis spectra showed the presence of π-π* and n-π* transitions. The computational results showed that the geometrical and electronic parameters were consistent and in accordance with the experimental data. The anticancer activity of the studied pyrazole was investigated in-silico via molecular docking (MD) towards EGFR tyrosine kinases (PDB ID: 1M17 and 2ITN ). The outcomes suggest that the pyrazole 3 has significant interaction with the target receptors. Afterwards, drug properties were investigated by ADME/T analysis, which show that the examined pyrazole 3 has an excellent pharmacokinetic profile and no toxicity risks." @default.
• W4301188032 created "2022-10-04" @default.
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• W4301188032 date "2023-02-01" @default.
• W4301188032 modified "2023-10-11" @default.
• W4301188032 title "Crystal structure, Hirshfeld surface and DFT computations, along with molecular docking investigations of a new pyrazole as a tyrosine kinase inhibitor" @default.
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• W4301188032 doi "https://doi.org/10.1016/j.molstruc.2022.134255" @default.
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