Practical and Computational Studies of Bivalence Metal Complexes of Sulfaclozine and Biological Studies

Sharfalddin, Abeer A.; Emwas, Abdul‐Hamid; Jaremko, Mariusz; Hussien, Mostafa A.

doi:10.3389/fchem.2021.644691

Cited by 24 publications

(18 citation statements)

References 71 publications

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“…Molecular docking helps us to understand the possible modes of interaction and binding affinities of new compounds as targeted drug molecules, which may offer better insight into how well they exert bioactivity against the target [45]. The docked complex conformations were evaluated according to the docking scores and binding interactions of the ligands and oxidovanadium(IV) complexes with the hepatocellular carcinoma (ID: 1JU6) and breast cancer (ID: 1HK7) proteins, which were selected according to the literature and previous studies [49]. The docking study results indicated that the ligands and synthesized complexes involve non-covalent interactions, such as π-cation, π-π, ionic, and hydrogen bonding interactions, as presented in Table S7.…”

Section: Molecular Dockingmentioning

confidence: 99%

Theoretical Investigation by DFT and Molecular Docking of Synthesized Oxidovanadium(IV)-Based Imidazole Drug Complexes as Promising Anticancer Agents

et al. 2022

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Vanadium compounds have been set in various fields as anticancer, anti-diabetic, anti-parasitic, anti-viral, and anti-bacterial agents. This study reports the synthesis and structural characterization of oxidovanadium(IV)-based imidazole drug complexes by the elemental analyzer, molar conductance, magnetic moment, spectroscopic techniques, as well as thermal analysis. The obtained geometries were studied theoretically using density functional theory (DFT) under the B3LYP level. The DNA-binding nature of the ligands and their synthesized complexes has been studied by the electronic absorption titrations method. The biological studies were carried with in-vivo assays and the molecular docking method. The EPR spectra asserted the geometry around the vanadium center to be a square pyramid for metal complexes. The geometries have been confirmed using DFT under the B3LYP level. Moreover, the quantum parameters proposed promising bioactivity of the oxidovanadium(IV) complexes. The results of the DNA-binding revealed that the investigated complexes bind to DNA via non-covalent mode, and the intrinsic binding constant (Kb) value for the [VO(SO4)(MNZ)2] H2O complex was promising, which was 2.0 × 106 M−1. Additionally, the cytotoxic activity of the synthesized complexes exhibited good inhibition toward both hepatocellular carcinoma (HepG-2) and human breast cancer (HCF-7) cell lines. The results of molecular docking displayed good correlations with experimental cytotoxicity findings. Therefore, these findings suggest that our synthesized complexes can be introduced as effective anticancer agents.

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Section: Molecular Dockingmentioning

confidence: 99%

Theoretical Investigation by DFT and Molecular Docking of Synthesized Oxidovanadium(IV)-Based Imidazole Drug Complexes as Promising Anticancer Agents

et al. 2022

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“…KSV can be obtained from the slope of the plot of F o /F vs . [DNA] or the concentration of the tested drug [ 18 , 19 ].…”

Section: Methodsmentioning

confidence: 99%

Complexation of uranyl (UO2)2+ with bidentate ligands: XRD, spectroscopic, computational, and biological studies

et al. 2021

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Three new uranyl complexes [(UO2)(OAc)2(CMZ)], [(UO2)(OAc)2(MP)] and [(UO2)(OAc)2(SCZ)] were synthesized and characterized by elemental analysis, FT-IR, UV-Vis spectroscopy, powder XRD analysis, and molar conductivity. The IR analysis confirmed binding to the metal ion by the sulfur and ethoxy oxygen atoms in the carbimazole (CMZ) ligand, while in the 6-mercaptopurine (MP) ligand, the sulfur and the N7 nitrogen atom of a purine coordinated binding to the metal ion. The third ligand showed a 1:1 molar ratio and bound via sulfonamide oxygen and the nitrogen of the pyrimidine ring. Analysis of the synthesized complexes also showed that acetate groups had monodentate binding to the (UO22+). Density Functional Theory (DFT) calculations at the B3LYP level showed similar structures to the experimental results. Theoretical quantum parameters predicted the reactivity of the complexes in the order, [(UO2)(OAc)2(SCZ)] > [(UO2)(OAc)2(MP)]> [(UO2)(OAc)2(CMZ)]. DNA binding studies revealed that [(UO2)(OAc)2(SCZ)] and [(UO2)(OAc)2(CMZ)] have the highest binding constant (Kb) among the uranyl complexes. Additionally, strong binding of the MP and CMZ metal complexes to human serum albumin (HSA) were observed by both absorbance and fluorescence approaches. The antibacterial activity of the complexes was also evaluated against four bacterial strains: two gram-negative; Escherichia coli and Klebsiella pneumonia, and two gram-positive; Staphylococcus aureus and Streptococcus mutans. [(UO2)(OAc)2(MP)] had the greatest antibacterial activity against Klebsiella pneumonia, the gram-positive bacteria, with even higher activity than the standard antibiotic. In vitro cytotoxicity tests were also performed against three human cancer lines, and revealed the most cytotoxic complexes to be [(UO2)(OAc)2(SCZ)], which showed moderate activity against a colon cancer cell line. Thus, uranyl addition enhances the antibacterial and anticancer properties of the free ligands.

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“…Frontier molecular orbitals, Highest occupied molecular orbital (HOMO) and Lowest unoccupied molecular orbital (LUMO) properties depict the electrons in a stable compound. [ 45 ] HOMO and LUMO is assuming a significant part in the study of chemical reactivity and optical properties. HOMO and LUMO energies of the synthesized compounds in the ground state were calculated and are presented in Figure 9a,b.…”

Section: In Silico Admet Studiesmentioning

confidence: 99%

Synthesis, spectroscopic, in vitro, in silico, and in vivo studies of binuclear Cu (II), Ni (II), Ru (II), and Zn (II) complexes with tetradentate Schiff base ligand

Marimuthu¹,

Michael²,

Jeyaraman³

et al. 2022

Applied Organom Chemis

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A novel Schiff base macrocyclic ligand was synthesized by the condensation of 4-(3,4-diaminophenyl)benzene-1,2-diamine with β-naphthol-1-aldehyde.Binuclear complexes were synthesized from this Schiff base by reaction with Cu (II), Ni (II), Ru (II), and Zn (II) metal salts. Square planar geometrical structures of Cu (II), Ni (II), and Ru (II) complexes were achieved by several physicochemical methods, namely UV-Vis, FT-IR, NMR, ESI-Mass, and thermogravimetric analysis, respectively. Density functional theory (DFT) calculations at the B3LYP/6-31G(d) level were carried out to gain an insight into the thermodynamic stability and biological accessibility of the complexes. Moreover, molecular docking analysis was done against a novel target protein PDB: 6M71 (SARS-CoV-2). Both the Schiff base ligand and metal complexes showed excellent interaction with protein receptor. All the metal complexes have the strong tendency to undergo intercalation mode of binding with CT DNA. All the in vivo and in vitro screening studies showed that the complexes exhibit higher activities than the free Schiff base.

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Practical and Computational Studies of Bivalence Metal Complexes of Sulfaclozine and Biological Studies

Cited by 24 publications

References 71 publications

Theoretical Investigation by DFT and Molecular Docking of Synthesized Oxidovanadium(IV)-Based Imidazole Drug Complexes as Promising Anticancer Agents

Theoretical Investigation by DFT and Molecular Docking of Synthesized Oxidovanadium(IV)-Based Imidazole Drug Complexes as Promising Anticancer Agents

Complexation of uranyl (UO2)2+ with bidentate ligands: XRD, spectroscopic, computational, and biological studies

Synthesis, spectroscopic, in vitro, in silico, and in vivo studies of binuclear Cu (II), Ni (II), Ru (II), and Zn (II) complexes with tetradentate Schiff base ligand

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