Synthesis, Spectral Investigation, DFT, Antibacterial, Antifungal and Molecular
Docking Studies of Ni(II), Zn(II), Cd(II) Complexes of Tetradentate Schiff-Base Ligand

Murugan, T.; Venkatesh, Rangaswamy; Geetha, K.; Abdou, Aly

doi:10.14233/ajchem.2023.27808

Cited by 38 publications

(10 citation statements)

References 29 publications

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“…The docking data showed that the active site of the protein had strong interactions with the substrates, including hydrophobic and hydrogen bonding interactions . After all the compounds were investigated, it was found that MnAz 2 had the greatest capacity to inhibit, followed by FeAz 2 , CrAz 2 , and Az.…”

Section: Resultsmentioning

confidence: 99%

Synthesis, Characterization, Antimicrobial, Density Functional Theory, and Molecular Docking Studies of Novel Mn(II), Fe(III), and Cr(III) Complexes Incorporating 4-(2-Hydroxyphenyl azo)-1-naphthol (Az)

et al. 2023

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This work synthesized three new CrAz2, MnAz2, and FeAz2 complexes and investigated them using IR, mass, UV spectroscopy, elemental analysis, conductivity and magnetic tests, and thermogravimetric analysis. The azo-ligand, 4-(2-hydroxyphenylAzo)-1-naphthol (Az), couples with metal ions via its nitrogen (in −NN– bonds) and oxygen (in hydroxyl group) atoms, according to the IR spectra of these complexes. Through thermal examination (TG/TGA), the number and location of water in the complexes were also determined. Density functional theory (DFT) theory is applied to ameliorate the structures of the ligand (Az) and metal complexes and analyze the quantum chemical characteristics of these complexes. The antifungal and antibacterial activity of the ligand and its complexes opposed to several hazardous bacteria and fungi was investigated in vitro. Metal complexes were discovered to have a higher inhibitory impact on some organisms than the free ligand. The MnAz2 complex exhibited the best activity among the studied materials, whereas the CrAz2 complex had the lowest. The compounds’ binding affinity to the E. coli (PDB ID: 1hnj) structure was predicted using molecular docking. Binding energies were calculated by analyzing protein-substrate interactions. These encouraging findings imply that these chemicals may have physiological effects and may be valuable for a variety of medical uses in the future.

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Section: Resultsmentioning

confidence: 99%

Synthesis, Characterization, Antimicrobial, Density Functional Theory, and Molecular Docking Studies of Novel Mn(II), Fe(III), and Cr(III) Complexes Incorporating 4-(2-Hydroxyphenyl azo)-1-naphthol (Az)

et al. 2023

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“…To establish a correlation between the in vitro biological data and binding affinity of the inhibitors, molecular docking was performed against the target protein. , During the process of docking two molecules, substrate and its target receptor active site, computational algorithm can be employed to ascertain the most favorable three-dimensional configuration that maximizes their alignment . Molecular docking is an algorithmic approach used in computational chemistry to forecast the affinity and binding capability of two molecules. , …”

Section: Methodsmentioning

confidence: 99%

“…25 Molecular docking is an algorithmic approach used in computational chemistry to forecast the affinity and binding capability of two molecules. 26,27 To explore the therapeutic potential of the components, molecular docking analyses were performed utilizing the MOE software. 28 The target proteins selected for docking included glucosamine-6-phosphate synthase from Escherichia coli (2vf5), 29 urate oxidase from Aspergillus flavus (3cku), 30 and the oxidized form of human peroxiredoxin 2 (5IJT).…”

Section: Molecular Dockingmentioning

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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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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“…The atomic coordinates of the crystal structures of the target enzyme, acetylcholinesterase (AChE) with the Protein Data Bank (PDB) identification number 2ACE, , as receptor, were obtained from the PDB. Before molecular docking, polar hydrogen atoms had been introduced to the target structures, and any native ligands, water molecules, and unwanted chains that were accessible were eliminated. , Then, the 12 tested compounds ( 4a – l ) have been docked within the 2ACE active site, and 30 conformations have been established for each molecule . Each ligand–receptor complex was evaluated using the London G energy scoring function, and the one with the lowest docking score had been chosen for additional exploration of the ligand-binding orientations …”

Section: Methodsmentioning

confidence: 99%

“…47,48 Then, the 12 tested compounds (4a−l) have been docked within the 2ACE active site, and 30 conformations have been established for each molecule. 49 Each ligand−receptor complex was evaluated using the London G energy scoring function, and the one with the lowest docking score had been chosen for additional exploration of the ligand-binding orientations. 50 The docking process's validation was checked using a redocking and superimposition strategy.…”

Section: Instrumentation and Chemicalsmentioning

confidence: 99%

Preparation, Agricultural Bioactivity Evaluation, Structure–Activity Relationships Estimation, and Molecular Docking of Some Quinazoline Compounds

Hussein,

Moustafa,

Abdou

et al. 2024

J. Agric. Food Chem.

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Quinazoline compounds have gained significant attention in the fields of agriculture and chemistry due to their diverse activities. In this study, we focused on a series of quinazoline derivatives (4a−l). The objectives involved multiple aspects, including preparation, evaluation of their agricultural bioactivity against the maize aphid (Rhopalosiphum maidis), estimation of the structure−activity relationships (SAR), and conducting molecular docking analysis. The results of the agricultural bioactivities revealed that compound (4b) possesses the highest insecticidal activity, and the other compounds have good potential as insecticidal agents. We conducted the SARs and also molecular docking investigation to elucidate the binding modes and interactions of these compounds with target proteins relevant to the agricultural bioactivity. The docking results provided valuable information on the binding affinities and molecular interactions, aiding in the rationalization of the observed bioactivity trends. The enzyme, acetylcholinesterase (AChE), was docked with the 12 synthetic compounds (4a−l). Among these compounds, (4b), (4i), and (4e)exhibited the highest binding affinity, with docking scores (S) of −7.96, −7.83, and −7.73 kcal/mol, respectively. They were followed by compounds (4d) (S = −7.57 kcal/mol), (4c) (S = −7.53 kcal/mol), (4g) (S = −7.34 kcal/mol), (4f) (S = −7.23 kcal/ mol), (4h) (S = −7.14 kcal/mol), (4k) (S = −6.61 kcal/mol), (4j) (S = −6.57 kcal/mol), (4a) (S = −6.28 kcal/mol), and finally (4l) (S = −6.01 kcal/mol). These compounds were shown to have a variety of binding interactions within the 2ACE active site, as evidenced by protein−ligand docking configurations. This study gives evidence that those compounds have AChE-inhibitory capabilities and, hence, may be used for AChE-targeting development. Also, the findings in this study highlight the potential of these compounds as agricultural agents and provide valuable insights for the design and development of some quinazoline derivatives with enhanced bioactivity for crop protection.

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Synthesis, Spectral Investigation, DFT, Antibacterial, Antifungal and Molecular Docking Studies of Ni(II), Zn(II), Cd(II) Complexes of Tetradentate Schiff-Base Ligand

Cited by 38 publications

References 29 publications

Synthesis, Characterization, Antimicrobial, Density Functional Theory, and Molecular Docking Studies of Novel Mn(II), Fe(III), and Cr(III) Complexes Incorporating 4-(2-Hydroxyphenyl azo)-1-naphthol (Az)

Synthesis, Characterization, Antimicrobial, Density Functional Theory, and Molecular Docking Studies of Novel Mn(II), Fe(III), and Cr(III) Complexes Incorporating 4-(2-Hydroxyphenyl azo)-1-naphthol (Az)

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

Preparation, Agricultural Bioactivity Evaluation, Structure–Activity Relationships Estimation, and Molecular Docking of Some Quinazoline Compounds

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