1. Slow evaporation synthesis, crystal structure, DFT calculations, molecular docking, and pharmacokinetic studies of hexaaquazinc(II) dihydrogen benzene-1,2,4,5-tetracarboxylate.
- Author
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Smail, Bentaiba, Bouchama, Abdelghani, Rahmani, Rachida, Djafri, Ahmed, Benyahlou, Zohra Douaa, Taibi, Nadia, Dege, Necmi, Belhachemi, Mohammed Hadj Mortada, Bachari, Khaldoun, and Chouaih, Abdelkader
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MOLECULAR docking , *CRYSTAL structure , *CARBOXYLATE derivatives , *ACETATES , *DENSITY functional theory , *PHARMACOKINETICS , *DIPOLE moments , *NONLINEAR optical spectroscopy - Abstract
A new complex formed from the reaction of benzene-1,2,4,5-tetracarboxylic dianhydride with zinc(II) acetate dihydrate was synthesized and characterized by single-crystal X-ray diffraction, thermal analysis (TGA), and density functional theory (DFT). [C10H4O8][Zn(H2O)6] (1), crystallized in a monoclinic system with space group P2/m. Theoretical modeling was performed at the DFT/B3LYP computational level with 6–311 G(d,p) and LanL2DZ basis sets. The Zn(II) is six-coordinate, forming an ideal octahedral geometry. A Hirshfeld surface analysis of the complex indicated that H···O/O···H contacts contribute to 47.8% of the crystal packing. The stability of 1 was investigated by determining the global chemical reactivity descriptors (GCRD). The nonlinear optical (NLO) behavior was investigated by analyzing the dipole moment, polarizability, and first-order hyperpolarizability (μ, α and β) via a theoretical approach, indicating that 1 has important nonlinear optical properties. A molecular docking study shows binding of 1 on the active site of receptors from human cyclooxygenase-2 enzyme (PDB code: 5IKT) and Escherichia coli MenB (PDB code: 3T88). [ABSTRACT FROM AUTHOR]
- Published
- 2024
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