Crystallographic Structure and Quantum-Chemical Analysis of Biologically Active Co(III)-Pyridoxal– Isothiosemicarbazone Complex
Аутори
Abdulaziz, FahadAlabbosh, Khulood
Abdullah Odeh Alshammari, Odeh
Mohammed Bin Tuwalah, Wasan
Y. A. Alanazi, Tahani
Rakić, Aleksandra
Barić, Miljan
Marković, Milica
Jevtovic, Violeta
Dimić, Dušan
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Semicarbazones and their transition metal complexes have been investigated as biologically active compounds. This study explores the synthesis, X-ray crystallographic structure, and characterization of a novel Co(III) complex cation with a pyridoxal-isothiosemicarbazone (PLITSC) ligand, [Co(PLITSC-2H)(NH3)3 ]+. The structure of the complex was further elucidated by the elemental analysis and spectroscopic techniques (IR and UV–VIS). Hirshfeld surface analysis was applied for the investigation of intermolecular interactions governing crystal structure. Optimization was performed at the B3LYP/6-31+ G(d,p)(H,C,N,O,S)/LanL2DZ(Co) level of theory without any geometrical con straints. The selected level of theory’s applicability was proven after comparing experimental and theoretical bond lengths and angles. The antibacterial activity of the complex towards E. coli and B. subtilis was determined and qualified as moderate compared to Streptomycin. The formation of free radical species in the ...presence of the complex was further verified in the fluorescence microscopy measurements. The molecular docking towards neural nitric-oxide synthase in the brain has shown that the complex structure and relative distribution of ligands were responsible for the binding to amino acids in the active pocket.
Кључне речи:
DFT / Co complex / Antimicrobial activity / Methylene blue / QTAIMИзвор:
Inorganics, 2023, 11, 12, 11120466-Издавач:
- MDPI
Финансирање / пројекти:
- RG-22015
Институција/група
Institut za multidisciplinarna istraživanjaTY - JOUR AU - Abdulaziz, Fahad AU - Alabbosh, Khulood AU - Abdullah Odeh Alshammari, Odeh AU - Mohammed Bin Tuwalah, Wasan AU - Y. A. Alanazi, Tahani AU - Rakić, Aleksandra AU - Barić, Miljan AU - Marković, Milica AU - Jevtovic, Violeta AU - Dimić, Dušan PY - 2023 UR - http://rimsi.imsi.bg.ac.rs/handle/123456789/2826 AB - Semicarbazones and their transition metal complexes have been investigated as biologically active compounds. This study explores the synthesis, X-ray crystallographic structure, and characterization of a novel Co(III) complex cation with a pyridoxal-isothiosemicarbazone (PLITSC) ligand, [Co(PLITSC-2H)(NH3)3 ]+. The structure of the complex was further elucidated by the elemental analysis and spectroscopic techniques (IR and UV–VIS). Hirshfeld surface analysis was applied for the investigation of intermolecular interactions governing crystal structure. Optimization was performed at the B3LYP/6-31+ G(d,p)(H,C,N,O,S)/LanL2DZ(Co) level of theory without any geometrical con straints. The selected level of theory’s applicability was proven after comparing experimental and theoretical bond lengths and angles. The antibacterial activity of the complex towards E. coli and B. subtilis was determined and qualified as moderate compared to Streptomycin. The formation of free radical species in the presence of the complex was further verified in the fluorescence microscopy measurements. The molecular docking towards neural nitric-oxide synthase in the brain has shown that the complex structure and relative distribution of ligands were responsible for the binding to amino acids in the active pocket. PB - MDPI T2 - Inorganics T1 - Crystallographic Structure and Quantum-Chemical Analysis of Biologically Active Co(III)-Pyridoxal– Isothiosemicarbazone Complex IS - 12 SP - 11120466 VL - 11 DO - 10.3390/inorganics11120466 ER -
@article{ author = "Abdulaziz, Fahad and Alabbosh, Khulood and Abdullah Odeh Alshammari, Odeh and Mohammed Bin Tuwalah, Wasan and Y. A. Alanazi, Tahani and Rakić, Aleksandra and Barić, Miljan and Marković, Milica and Jevtovic, Violeta and Dimić, Dušan", year = "2023", abstract = "Semicarbazones and their transition metal complexes have been investigated as biologically active compounds. This study explores the synthesis, X-ray crystallographic structure, and characterization of a novel Co(III) complex cation with a pyridoxal-isothiosemicarbazone (PLITSC) ligand, [Co(PLITSC-2H)(NH3)3 ]+. The structure of the complex was further elucidated by the elemental analysis and spectroscopic techniques (IR and UV–VIS). Hirshfeld surface analysis was applied for the investigation of intermolecular interactions governing crystal structure. Optimization was performed at the B3LYP/6-31+ G(d,p)(H,C,N,O,S)/LanL2DZ(Co) level of theory without any geometrical con straints. The selected level of theory’s applicability was proven after comparing experimental and theoretical bond lengths and angles. The antibacterial activity of the complex towards E. coli and B. subtilis was determined and qualified as moderate compared to Streptomycin. The formation of free radical species in the presence of the complex was further verified in the fluorescence microscopy measurements. The molecular docking towards neural nitric-oxide synthase in the brain has shown that the complex structure and relative distribution of ligands were responsible for the binding to amino acids in the active pocket.", publisher = "MDPI", journal = "Inorganics", title = "Crystallographic Structure and Quantum-Chemical Analysis of Biologically Active Co(III)-Pyridoxal– Isothiosemicarbazone Complex", number = "12", pages = "11120466", volume = "11", doi = "10.3390/inorganics11120466" }
Abdulaziz, F., Alabbosh, K., Abdullah Odeh Alshammari, O., Mohammed Bin Tuwalah, W., Y. A. Alanazi, T., Rakić, A., Barić, M., Marković, M., Jevtovic, V.,& Dimić, D.. (2023). Crystallographic Structure and Quantum-Chemical Analysis of Biologically Active Co(III)-Pyridoxal– Isothiosemicarbazone Complex. in Inorganics MDPI., 11(12), 11120466. https://doi.org/10.3390/inorganics11120466
Abdulaziz F, Alabbosh K, Abdullah Odeh Alshammari O, Mohammed Bin Tuwalah W, Y. A. Alanazi T, Rakić A, Barić M, Marković M, Jevtovic V, Dimić D. Crystallographic Structure and Quantum-Chemical Analysis of Biologically Active Co(III)-Pyridoxal– Isothiosemicarbazone Complex. in Inorganics. 2023;11(12):11120466. doi:10.3390/inorganics11120466 .
Abdulaziz, Fahad, Alabbosh, Khulood, Abdullah Odeh Alshammari, Odeh, Mohammed Bin Tuwalah, Wasan, Y. A. Alanazi, Tahani, Rakić, Aleksandra, Barić, Miljan, Marković, Milica, Jevtovic, Violeta, Dimić, Dušan, "Crystallographic Structure and Quantum-Chemical Analysis of Biologically Active Co(III)-Pyridoxal– Isothiosemicarbazone Complex" in Inorganics, 11, no. 12 (2023):11120466, https://doi.org/10.3390/inorganics11120466 . .