Synthesis, characterization, anticancer activity, and molecular docking study of some metal complexes with a new Schiff base ligand

Alorini, Thamer; Daoud, Ismail; Al‐Hakimi, Ahmed N.; Alminderej, Fahad M.

doi:10.1016/j.molstruc.2022.134785

Cited by 14 publications

(3 citation statements)

References 45 publications

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“…Additionally, in Table 4, the amino acid residues in the binding site of the Co(II) complex with both targets, the bond types they form, and the distances of these bonds are presented. Both quantitative and qualitative results obtained based on crystal structures of the synthesized compounds obtained from the protein database, experimentally effective anticancer activities, and molecular docking calculations obtained using the Schrödinger Maestro 2021‐2 program are presented in Table 4 [40] …”

Section: Resultsmentioning

confidence: 99%

“…Both quantitative and qualitative results obtained based on crystal structures of the synthesized compounds obtained from the protein database, experimentally effective anticancer activities, and molecular docking calculations obtained using the Schrödinger Maestro 2021-2 program are presented in Table 4. [40] When the interaction results of the Co(II) ligand interacting with the first target (PDB ID: 4IEH) are examined in Table 4, the Glide gscore is À 4.738 kcal/mol, Glide energy value is À 47.970 kcal/mol, Glide emodel value is À 35.023 kcal/mol and free binding energy (ΔG Binding ) value is À 17.77 kcal/mol. It can also be understood from Table 4 that it interacts with important amino acids.…”

Section: Molecular Docking Studiesmentioning

confidence: 99%

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Synthesis, Characterization, Investigation of Anticancer Activity and Molecular Docking Studies of N₂O₂ Type Schiff Base Ligand and Metal Complexes

Türkmenoğlu,

Yıldırım,

Altay

et al. 2024

ChemistrySelect

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Schiff base ligands and their metal complexes play a great important role in pharmaceutical sciences because of their wide and significant activities. They are versatile pharmacophores for the design and discovery of many drugs. In this study, a Schiff base ligand and its complexes were synthesized. Some spectroscopic techniques such as FT‐IR, 1H‐NMR, 13C‐NMR, XRD, SEM, and UV‐Vis were used for structural characterization. Antiproliferative activities of the synthesized ligand and complexes were investigated on the human breast (MCF‐7) and colon (HT‐29) cancer cell lines by XTT [2,3‐Bis(2‐methoxy‐4‐nitro‐5‐sulfophenyl)‐2H‐tetrazolium] method. The obtained data showed that the ligand and complexes exhibited dose‐dependent and cell‐selective in vitro antiproliferative activity on the tested cell line. In addition, it was determined that complexes showed statistically higher cytotoxic activity compared to the ligand. The binding parameter values and the important amino acids in the binding site were determined between the possible lead compounds synthesized by molecular docking from in silico approaches and the target. A molecular docking study of the cobalt complex was performed against Bcl‐2 (PDB ID:4IEH) and DNA recognition (PDB ID:423D) targets. In conclusion, these data show that the synthesized Schiff base ligand and metal complexes have the potential to be evaluated as a chemotherapeutic agent.

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Section: Resultsmentioning

confidence: 99%

Section: Molecular Docking Studiesmentioning

confidence: 99%

Synthesis, Characterization, Investigation of Anticancer Activity and Molecular Docking Studies of N₂O₂ Type Schiff Base Ligand and Metal Complexes

Türkmenoğlu,

Yıldırım,

Altay

et al. 2024

ChemistrySelect

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“…The 3D-QSAR methods, such as the CoMFA and CoMSIA methods, were used to model the anticancer effects of some curcumin analogues (Table 1) and guess what effects some proposed compounds might have. Subsequently, ADME-Tox and molecular docking studies and molecular dynamics simulations were conducted to study the stability and interest of these new compounds, 52,53 and based on the concept of retrosynthesis, proposals were made to synthesise them.…”

Section: Introductionmentioning

confidence: 99%

Computational approach: 3D-QSAR, molecular docking, ADMET, molecular dynamics simulation investigations, and retrosynthesis of some curcumin analogues as PARP-1 inhibitors targeting colon cancer

Zrinej,

Elmchichi,

Alaqarbeh

et al. 2023

New J. Chem.

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Synthesis, DFT, Molecular Docking, and Antimicrobial Studies of New Indole‐Thiosemicarbazone Ligand and Their Complexes with Fe(III), Co(II), Ni(II), Cu(II)

Singh,

Gautam,

Singh

et al. 2024

Chemistry & Biodiversity

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Indole‐3‐carbaldehyde based novel ligand (E)‐2‐((1‐benzyl‐1H‐indol‐3‐yl)methylene)‐N‐methylhydrazine‐1‐carbothioamide (MBIHC) and its metal complexes [(MBIHC)2FeCl2]Cl(C1), [(MBIHC−)2Co] (C2), [(MBIHC−)2Ni] (C3), and [(MBIHC−)2Cu] (C4) have been synthesized. All synthesized compounds have been characterized by various spectroanalytical techniques. The structure of MBIHC was confirmed by single‐crystal X‐ray data. The geometry of metal complexes was determined by spectroscopic and computational studies. In the case of iron complex, ligand MBIHC coordinated to the metal ion in bidentate mode (via nitrogen, sulphur donor atoms) while in the case of cobalt, nickel, and copper complexes ligand act as a tridentate ligand (via nitrogen, sulphur, carbene donor atoms). In vitro, antifungal and antibacterial studies of ligand and metal complexes were assayed against C. albicans, C. glabrata, E. coli, and K. pneumoniae pathogens. In antifungal activity, complex C1 exhibited a greater inhibition zone than the other compounds for the both examined fungi C. albicans (24±0.32 mm) and C. glabrata (20±0.16 mm). However, the antifungal activities of complex C2 has shown better activity against both E. coli (25±0.24 mm) and K. pneumoniae (16±0.80 mm) pathogens than the other examined compound. Complex C2 has found even better than the benchmark drug Ampiciline in case of E. coli. Further, the DFT calculations and molecular docking studies also validate the experimental bioactivity results of examined compounds.

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Synthesis, characterization, anticancer activity, and molecular docking study of some metal complexes with a new Schiff base ligand

Cited by 14 publications

References 45 publications

Synthesis, Characterization, Investigation of Anticancer Activity and Molecular Docking Studies of N₂O₂ Type Schiff Base Ligand and Metal Complexes

Synthesis, Characterization, Investigation of Anticancer Activity and Molecular Docking Studies of N₂O₂ Type Schiff Base Ligand and Metal Complexes

Computational approach: 3D-QSAR, molecular docking, ADMET, molecular dynamics simulation investigations, and retrosynthesis of some curcumin analogues as PARP-1 inhibitors targeting colon cancer

Synthesis, DFT, Molecular Docking, and Antimicrobial Studies of New Indole‐Thiosemicarbazone Ligand and Their Complexes with Fe(III), Co(II), Ni(II), Cu(II)

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Synthesis, characterization, anticancer activity, and molecular docking study of some metal complexes with a new Schiff base ligand

Cited by 14 publications

References 45 publications

Synthesis, Characterization, Investigation of Anticancer Activity and Molecular Docking Studies of N2O2 Type Schiff Base Ligand and Metal Complexes

Synthesis, Characterization, Investigation of Anticancer Activity and Molecular Docking Studies of N2O2 Type Schiff Base Ligand and Metal Complexes

Computational approach: 3D-QSAR, molecular docking, ADMET, molecular dynamics simulation investigations, and retrosynthesis of some curcumin analogues as PARP-1 inhibitors targeting colon cancer

Synthesis, DFT, Molecular Docking, and Antimicrobial Studies of New Indole‐Thiosemicarbazone Ligand and Their Complexes with Fe(III), Co(II), Ni(II), Cu(II)

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Synthesis, Characterization, Investigation of Anticancer Activity and Molecular Docking Studies of N₂O₂ Type Schiff Base Ligand and Metal Complexes

Synthesis, Characterization, Investigation of Anticancer Activity and Molecular Docking Studies of N₂O₂ Type Schiff Base Ligand and Metal Complexes