Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1296, P. 136941 - 136941
Published: Oct. 25, 2023
Language: Английский
Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1296, P. 136941 - 136941
Published: Oct. 25, 2023
Language: Английский
Journal of Molecular Liquids, Journal Year: 2022, Volume and Issue: 365, P. 119961 - 119961
Published: July 30, 2022
Language: Английский
Citations
82Journal of Molecular Liquids, Journal Year: 2023, Volume and Issue: 386, P. 122353 - 122353
Published: July 13, 2023
Language: Английский
Citations
73Materials, Journal Year: 2023, Volume and Issue: 16(3), P. 897 - 897
Published: Jan. 17, 2023
A new heterocyclic azo dye ligand (L) was synthesized by the combination of 4-amino antipyrine with 4-aminophenol. The Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II), and Cd(II) complexes were in excellent yields. metal chelate structures elucidated using elemental analyses, FT-IR, 1H-NMR, mass, magnetic moment, diffused reflectance spectral thermal analysis (TG-DTG), molar conductivity measurement. According to FT-IR study, exhibited neutral tri-dentate behavior, binding ions N, carbonyl O, protonated phenolic OH. 1H-NMR study Zn(II) complex supported coordination zo without proton displacement Diffused moment studies revealed octahedral geometry complexes, as well their good electrolytic nature, excepting which nonelectrolytes, deduced from study. theoretical calculations optimized HOMO-LUMO energies, geometrical parameters, electronic spectra, natural atomic charges, 3D-plots MEP, vibrational wavenumbers computed LANL2DZ 6-311G (d, p) basis sets density functional theory (DFT) approach B3LYP DFT TD-DFT methods. have been assayed for antimicrobial activity compared standard drugs. Most manifested against various microbial strains. molecular docking investigation also performed, acquire more information about mode energy its Escherichia coli receptor docking. Altogether, newly created showed positive antibacterial effects are worth future
Language: Английский
Citations
59Antioxidants, Journal Year: 2023, Volume and Issue: 12(2), P. 213 - 213
Published: Jan. 17, 2023
During recent decades, the complexation of organic ligands toward several metal ions s-p and d-block has been applied as a plan to enhance its antioxidant performance. Due their wide range beneficial impacts, coordination compounds are widely used in industries, specifically medicinal pharmaceutical fields. The activity is generally improved by chelation consequently knowing that characteristics both metals can lead development greatly active compounds. Chelation substitute for using traditional synthetic antioxidants, because chelates present benefits, including variety geometry, oxidation states, number, assist favor redox methods associated with action. As well understanding best studied anti-oxidative assets these compounds, involved free radical scavenging process protecting human organisms from opposing effects radicals. ability be assessed various interrelated systems. methodological modification offers most knowledge on property chelates. Colorimetric techniques used, though electron paramagnetic resonance (EPR) an alternative metallic since color does not affect results. Information about systems, restrictions, permits dependable valuation performance assisting application states wherever drugs required, such food protection, appropriate good-packaged foods, dietary supplements, others. Because new exhaustive analysis ligands, it become separate field research chemistry. investigation will respected providing foundation properties future tests building high-quality antioxidative
Language: Английский
Citations
55Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 38(6)
Published: April 25, 2024
Novel divalent chelates of Co (II), Cu Zn (II) and Ni were prepared described the form [M (NTM)(CH 3 COO) 2 ] where NTM = [1‐(4‐nitrophenyl)‐1H‐1,2,3‐triazol‐4‐yl)methanol ligand. Elemental analyses, infrared red, 1 H 13 CNMR, electronic, magnetic susceptibility, conductivity measurements X‐ray diffraction studies used to assess our metal complexes. Moreover, stability stoichiometry novel examined through job's method in solutions. Correlation all spectroscopic techniques states that acts as a bi‐dentate NO ligand afford octahedral complex geometry for investigated chelates. Thermodynamic kinetics factors various thermal degradation phases calculated. B3LYP/LANL2DZ/6‐311 g(d,p) theoretical study has been applied estimating MEP quantum chemical reactivity descriptors studied molecules. UV–Vis absorption spectra molecules are predicted via time‐dependent DFT (TD‐DFT) calculations. In addition, MOE‐ docking was tested on two different proteins, receptor (3HB5) breast cancer mutant oxidoreductase well Glucosamine‐6‐phosphate synthase with glucosamine‐6‐ phosphate (2VF5) E.coli COVID‐19 protease. The results recommended (NTMCo), (NTMNi), (NTMCu) (NTMZn) complexes showed highest inhibitory activity compared other ligands antimicrobial candidates. Furthermore, in‐vitro anti‐bacterial, anti‐fungal, cytotoxic anti‐oxidant performances selected its studied. All presented superiority, proceeding free organic ineffective management, definitely NTMCu complex.
Language: Английский
Citations
42Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 38(3)
Published: Jan. 8, 2024
New Cu (II), VO Ag(I), and Pd (II)‐[BIP = 4,6‐dimethyl‐N‐(octahydro‐2H‐benzimidazol‐2‐ylidene)pyrimidin‐2‐amine] chelates have been synthesized by the reaction of BIP ligand resulting from condensation benzimidazole guanidine as well acetylacetone with tested metal salts. The suggested structures prepared compounds investigated spectroscopically through (FT‐IR, NMR, Mass spectra, UV–Vis spectra), CHN analyses, conductivity, pH stability asmagnetic moment measurements. TGA studies also studied to govern thermal behavior, stability, decomposition chelates. Structural study exposed their chemical transformation chelation metals. predicted a hexa‐coordinated geometry for chelates, whereas tetra‐coordinated Ag DFT/B3LYP theoretical method was applied obtain optimized geometry, molecular electrostatic potential (MEP) surface, HOMO‐LUMO analysis compounds. For estimation in vitro study, all screened biochemical features, including antioxidant, antimicrobial performances, cytotoxicity. antioxidant performance molecules has DPPH displayed close against standard drugs. cytotoxic estimated various cancer cell lines: (Hep‐G2, HCT‐116, MCF‐7) using MTT calculated viability corresponding human cell. DNA binding capability evaluated absorption spectroscopic, viscosity estimation, gel electrophoresis. outcomes good tendency constant 1.01 × 10 4 1.99 M −1 order BIPCu> BIPVO > BIPPd BIPAg, respectively. Finally, docking simulation results indicated that complexes were located intercalation site confirmed experimental findings.
Language: Английский
Citations
37Inorganic Chemistry Communications, Journal Year: 2024, Volume and Issue: 162, P. 112248 - 112248
Published: Feb. 28, 2024
Language: Английский
Citations
33Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1307, P. 138012 - 138012
Published: March 11, 2024
Language: Английский
Citations
32Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 38(6)
Published: April 7, 2024
This study was planned to prepare new mixed ligand chelates derived from N‐(4,6‐dimethylpyrimidin‐2‐yl)‐3a,4,5,6,7,7a‐hexahydro‐1H‐benzimidazol‐2‐amine (BIP), and imidazole (I). They identified through CHN study, spectroscopic (NMR, FT‐IR, UV–Vis), conductivity, magnetic susceptibility, mass analysis, thermal analysis. Correlation between all results exposed that the BIP performed as a bi‐dentate NN donation locations, where co‐ligand shows N–H monodentate. The optimization for studied led formation of distorted octahedral geometry BIPICu BIPIVO chelates, (tetrahedral square planar) BIPIAg BIPIPd respectively, around metal salt. B3LYP level, B3LYP/6‐311G** level free ligand, B3LYP/6–311G**‐LANL2DZ functional solid were used in density theory (DFT) calculations. findings showed DFT calculations produce conclusions are consistent with those experiments. resulting compounds' nonlinear optical properties examined by calculating hyperpolarizability ( β ) molecular polarizability α parameters, which gave rise several unexpected synthesized compounds. Using agar well diffusion method, antimicrobial activity produced compounds experimentally confirmed against subset G+ G− bacteria. To ascertain how these substances attach targeted protein binding sites, docking mechanism microbially resistant their suppressed microbial pocket receptors investigated. Also, DNA estimated structures tested electronic absorption spectrum, viscosity estimation, gel electrophoresis. Data proposed link using an intercalation, electrostatic, covalent mechanism. Moreover, antioxidant performance governed radical scavenging techniques vitro. In addition, MTT assay has been worked out explore vitro cytotoxic impending. All assumed antimicrobial, antitumor, performances cause them suggest drugs.
Language: Английский
Citations
22Journal of the Taiwan Institute of Chemical Engineers, Journal Year: 2024, Volume and Issue: 165, P. 105766 - 105766
Published: Sept. 14, 2024
Language: Английский
Citations
19