Density functional theory calculations for electronic, optoelectronic and thermodynamic properties of dibenzothiophene metal complexes

Srivastava, Anurag; Khan, Mohd. Shahid

doi:10.1088/2053-1591/ab6922

Cited by 17 publications

(2 citation statements)

References 38 publications

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“…At the DFT/B3LYP in combination with the LANL2DZ for metal atoms, and the 6-311 (d, p) for the other atoms, the vibrational frequencies (IR) of the investigated compounds had been performed, Table and Figure . Important calculated (practical) vibrational values had been found to be [3380 (3415) and 1653 (1670)], that corresponded to υ(HO−) and υ(-CO), correspondingly, in the case of free C1 ligand, while calculated (practical) vibrational values had been found to be [3522 (3475), 1679 (1607), and 598 (577)], [3495 (3473), 1642 (1612), and 609 (568)], and [3428 (3470), 1657 (1610), and 587 (572)] that corresponded to υ(−OH), υ(OC−), and υ(M-O), correspondingly, in the case of C2 , C3 , C4 complexes, respectively.…”

Section: Resultsmentioning

confidence: 99%

“…Geometry optimization of C1 and its agreeing C2 , C4 , and C3 had been done via the DFT/B3LYP in combination with the LANL2DZ for metal atoms, and the 6-311 (d,p) basis set for the other atoms, using Gaussian 09w . The quantum chemical characteristics were obtained by using the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of C1 and its corresponding C2 , C4 , and C3 .…”

Section: Methodsmentioning

confidence: 99%

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Designing, Characterization, DFT, Biological Effectiveness, and Molecular Docking Analysis of Novel Fe(III), Co(II), and Cu(II) Complexes Based on 4-Hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione

Khalaf,

Abd El-Lateef,

Gouda

et al. 2024

ACS Omega

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The main target of the current framework is the designing and synthesizing of novel iron(III), cobalt(II), and cupper(II) complex compounds emanating from bioactive nucleus, 4-hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione ligand, to enhance comprehension as potential antibacterial, antifungal, and antioxidant alternatives by means of using DFT calculations and molecular docking investigation. Thus, the new complexes had been synthesized and characterized using various analytical techniques, including elemental analysis, infrared spectroscopy, mass spectrometry, UV spectroscopy, conductivity, and magnetic testing, as well as thermal analysis. The 4-hydroxy-2H-pyrano[3,2c]quinoline-2,5(6H)-dione ligand exhibits monobasic bidentate OO donor properties toward the metal core, as shown by its infrared spectroscopic characteristics. The use of thermal analysis techniques allows for the identification and characterization of water molecules present inside the complexes, as well as the determination of their distribution patterns. The molecular structures of free ligand and its metal complex compounds have been verified through the use of density functional theory (DFT) simulations. These simulations also provide a valuable understanding of the quantum chemical characteristics associated with these structures. In vitro experiments were conducted to evaluate the antioxidant, antibacterial, as well as antifungal and the properties of the free ligand and its corresponding complex compounds. DATA revealed that synthesized metal complex compounds have heightened biological efficacy as related to the unbound ligand. Furthermore, molecular docking analysis was done to understand the interactions between the studied compounds and proteins derived from Escherichia coli (pdb ID: 2vf5), Aspergillus flavus (pdb ID: 3cku), and humans (pdb ID: 5IJT), which are considered to be significant in drug design. Lastly, a correlation between in vitro efficacies with molecular docking data was done and analyzed.

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Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Designing, Characterization, DFT, Biological Effectiveness, and Molecular Docking Analysis of Novel Fe(III), Co(II), and Cu(II) Complexes Based on 4-Hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione

Khalaf,

Abd El-Lateef,

Gouda

et al. 2024

ACS Omega

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Design, synthesis, structural inspection, and DFT calculation of some novel imine ciprofloxacin metal chelates: A novel approach for pharmaceutical applications and DNA interaction

Abu‐Dief,

Al‐hawamy,

Abdou

et al. 2024

Applied Organom Chemis

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Novel compounds with pharmacological activity were synthesized from Pd (II), Fe (III), Cr (III), Ni (II), and Cu (II) ions with 4‐{2‐(3‐carboxy‐1‐cyclopropyl‐6‐fluoro‐7‐piperazin‐1‐yl‐2,3‐dihydro‐1H‐quinolin‐4‐ylideneamino)‐phenylimino}‐1‐cyclopropyl‐6‐fluoro‐7‐piperazin‐1‐yl‐1,4‐dihydro‐quinoline‐3‐carboxylic acid (CFPD). The newly synthesized compounds have been investigated by 1H‐ and 13C‐NMR spectra, Fourier transform infrared spectra, CHN analyses, ultraviolet‐visible spectra, mass spectra, molar conductivity, and magnetic moment measurements. In addition, the pH profile of the CFPD complexes showed remarkable stability, and their stability constant was identified in solution. To find out essential characteristics for CFPD and its complexes and to investigate the molecular geometry, computational analysis occurred. Through its nitrogen and OH of carboxylate groups, the ligand interacted with the metal ions to form CFPDPd complex with a square planar geometry and CFPDCu, CFPDCr, CFPDNi, and CFPDFe complexes with octahedral geometry. The M:L ratio of 1:1 was demonstrated by the molar ratio and sequence variation techniques’ outcomes. The effect of the investigated CFPD imine ligand on bacterial community and its metal chelate was examined within vitro using a range of fungal and viral pathogens The findings showed that the effectiveness of antimicrobial went with the directive: CFPDPd complex when compared to the highly suppressor complex, fluconazol and ofloxacin as model medication. The novel ligand’s and its complexes’ in vitro cytotoxic potential against the Hep‐G2, MCF‐7, and HCT‐116 cell lines was also studied. The findings once more indicated that, when compared to vinblastine medication, the CFPDPd chelate is the most active agent. In addition, the complexes showed high reactivity in catching free radicals when their antioxidant activity was examined. By the application of viscosity, spectrum analysis, and gel electrophoreses, the interaction among metal chelates and DNA was determined. Studies on viscosity and spectrophotometric titration showed that every substance in test is a strong DNA binder. Increased hydrophobic and electrostatic interactions between aromatic rings could be the cause of this. In conclusion, these complexes have the potential to be effective bioactive agents.

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Synthesis, structural, biological applications, DFT, molecular docking studies on Fe(III), Co(II), and Ni(II) complexes incorporating 2‐(pyridin‐2‐yl)phenol and 1H‐benzimidazole‐2‐carboxylic acid

Khalaf,

Abd El‐Lateef,

Abdou

2024

Applied Organom Chemis

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This study provides a detailed investigation into the synthesis, characterization, and biological activities of the coordination compounds FePPHBZC, CoPPHBZC, and NiPPHBZC. These compounds were synthesized with high yields by reacting chloride salts of Iron, Cobalt, or Nickel with 2‐(pyridin‐2‐yl)phenol (PPH) and 1H‐benzimidazole‐2‐carboxylic acid (BZC) in a 1:1:1 ratio. Various techniques including spectroscopic (IR, UV–vis, mass spectra), elemental analysis, conductivity, magnetic, and thermal analyses confirmed the formation and structure of these coordination compounds. Density functional theory (DFT) calculations were used to study their electronic structure, stability, and reactivity. 3D modeling revealed hexacoordinated geometries for Fe and Co complexes and a tetrahedral coordination for the Ni complex. Analysis of the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), and other reactivity parameters indicated changes in reactivity upon metal coordination. Molecular Electrostatic Potential (MEP) diagrams identified electron‐rich areas prone to nucleophilic attack, important for protein interactions during docking studies. Biological evaluations demonstrated that metal–ligand complexes exhibit enhanced antimicrobial, antioxidant, and anti‐inflammatory activities compared to individual ligands, with larger inhibition zones and higher inhibitory activity. Molecular docking studies showed strong interactions between metal–ligand complexes and target proteins, suggesting potential therapeutic applications. Among them, FePPHBZC exhibited the strongest interactions, followed by CoPPHBZC and NiPPHBZC, characterized by hydrogen bonding, ionic interactions, and other non‐covalent interactions, contributing to their enhanced stability and binding affinity.

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Density functional theory calculations for electronic, optoelectronic and thermodynamic properties of dibenzothiophene metal complexes

Cited by 17 publications

References 38 publications

Designing, Characterization, DFT, Biological Effectiveness, and Molecular Docking Analysis of Novel Fe(III), Co(II), and Cu(II) Complexes Based on 4-Hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione

Designing, Characterization, DFT, Biological Effectiveness, and Molecular Docking Analysis of Novel Fe(III), Co(II), and Cu(II) Complexes Based on 4-Hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione

Design, synthesis, structural inspection, and DFT calculation of some novel imine ciprofloxacin metal chelates: A novel approach for pharmaceutical applications and DNA interaction

Synthesis, structural, biological applications, DFT, molecular docking studies on Fe(III), Co(II), and Ni(II) complexes incorporating 2‐(pyridin‐2‐yl)phenol and 1H‐benzimidazole‐2‐carboxylic acid

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