Synthesis and characterization of Fe(III), Pd(II) and Cu(II)-thiazole complexes; DFT, pharmacophore modeling, in-vitro assay and DNA binding studies

Abu‐Dief, Ahmed M.; El‐Metwaly, Nashwa M.; Alzahrani, Seraj Omar; Alkhatib, Fatmah; Abualnaja, Matokah; El‐Dabea, Tarek; El‐Remaily, Mahmoud Abd El Aleem Ali Ali

doi:10.1016/j.molliq.2021.115277

Cited by 96 publications

(47 citation statements)

References 52 publications

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“…The initial step towards understanding how different complexes can bind to receptor, is pharmacophore. The reason why (3) had better anti-COVID-19 efficacy than (SB) , (1) , (2) and Favipiravir was determined by pharmacological characterization [ 28 ]. Figure 8 depicts the pharmacophore results as well as ligand and complex-receptor interactions.…”

Section: Resultsmentioning

confidence: 99%

Synthesis and crystal structures of new mixed-ligand schiff base complexes containing N-donor heterocyclic co-ligands: Molecular docking and pharmacophore modeling studies on the main proteases of SARS-CoV-2 virus (COVID-19 disease)

et al. 2022

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Section: Resultsmentioning

confidence: 99%

Synthesis and crystal structures of new mixed-ligand schiff base complexes containing N-donor heterocyclic co-ligands: Molecular docking and pharmacophore modeling studies on the main proteases of SARS-CoV-2 virus (COVID-19 disease)

et al. 2022

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“…The antibacterial activity of the screened compounds was evaluated through a reported procedure ( Bagamboula et al, 2003 ; Abu-Dief et al, 2019 ; Abu-Dief et al, 2020 ; Abu-Dief et al, 2021b ). At 121°C for 30 min, micro tips, media flask, test tube, swabs, Petri plates and all other equipment were sterilized in an autoclave.…”

Section: Methodsmentioning

confidence: 99%

Synthesis, Characterization, Biological Activity and Molecular Docking Studies of Novel Organotin(IV) Carboxylates

et al. 2022

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Four new carboxylates complexes with general formula R2SnL2 and R3SnL, where R = n-butyl (1, 3), methyl (2, 4) and L = 4-Chlorophenoxyacetate, were synthesized in significant yields. FT-IR analysis revealed a chelating (1 and 2) and a bridging bidentate (3 and 4) coordination modes for the carboxylate ligand in solid state which was further confirmed by the single crystal X-ray analysis of complex 4. The NMR data (1H, 13C and 119Sn) revealed a higher coordination number around the tin center in R2SnL2 (1 and 2) compared to R3SnL (3 and 4). A close matching was observed between the experimental and calculated structures (obtained at B3LYP/6-31G* + LANL2DZ basis set). Quantum chemical analysis indicates that the carboxylate moiety has the major contribution in the formation of filled and unfilled orbitals as well as in ligand to ligand intramolecular charge transfer during the electronic transitions. The cytotoxicity data of the screened compounds evaluated against lung cancer cell line (A549) and normal lung fibroblast cell line (MRC-5) revealed that 1, 3 and 4 have shown dose dependent cytotoxic effects while HL and 2 have shown steady and low cytotoxic activities. The antibacterial activity of complexes 1–4 is higher than that of HL. Molecular docking study showed an intercalation binding mode for complex 3 with DNA (docking score = −3.6005) involving four polar interactions. Complex 3 docking with tubulin (PDB ID 1SA0) with colchicine as a target protein resulted in three polar interactions (docking score −5.2957). Further, the docking analysis of the HL and 1–4 has shown an adequate interactions with the coronavirus SARS-CoV-2 spike protein, nucleocapsid protein and human angiotensin converting enzyme (ACE2).

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“…Moreover, the absorption band in the visible area was detected at 384, 440 nm, which is ascribed to the intraligand band of PDBS and CPBS compounds, respectively. Furthermore, the absorption band identified between 478 and 366 nm could be attributed to the metal-ligand charge transfer (MLCT) phenomenon for PDBSFe and CPBSFe chelates, respectively [ 31 ]. Within the 512 and 530 nm regions, strong d–d transitions in the investigated PDBSFe and CPBSFe chelates, respectively, were observed.…”

Section: Resultsmentioning

confidence: 99%

Fabrication, DFT Calculation, and Molecular Docking of Two Fe(III) Imine Chelates as Anti-COVID-19 and Pharmaceutical Drug Candidate

El‐Lateef

Khalaf

Shehata

et al. 2022

IJMS

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Two tetradentate dibasic chelating Schiff base iron (III) chelates were prepared from the reaction of 2,2′-((1E,1′E)-(1,2-phenylenebis(azanylylidene))bis(methanylylidene))bis(4-bromophenol) (PDBS) and 2,2′-((1E,1′E)-((4-chloro-1,2-phenylene)bis(azanylylidene))-bis(methanylylidene))bis(4-bromophenol) (CPBS) with Fe3+ ions. The prepared complexes were fully characterized with spectral and physicochemical tools such as IR, NMR, CHN analysis, TGA, UV-visible spectra, and magnetic moment measurements. Moreover, geometry optimizations for the synthesized ligands and complexes were conducted using the Gaussian09 program through the DFT approach, to find the best structures and key parameters. The prepared compounds were tested as antimicrobial agents against selected strains of bacteria and fungi. The results suggests that the CPBSFe complex has the highest activity, which is close to the reference. An MTT assay was used to screen the newly synthesized compounds against a variety of cell lines, including colon cancer cells, hepatic cellular carcinoma cells, and breast carcinoma cells. The results are expressed by IC50 value, in which the 48 µg/mL value of the CPBSFe complex indicates its success as a potential anticancer agent. The antioxidant behavior of the two imine chelates was studied by DPPH assay. All the tested imine complexes show potent antioxidant activity compared to the standard Vitamin C. Furthermore, the in vitro assay and the mechanism of binding and interaction efficiency of the tested samples with the receptor of COVID-19 core protease viral protein (PDB ID: 6lu7) and the receptor of Gram-negative bacteria (Escherichia coli, PDB ID: 1fj4) were investigated using molecular docking experiments.

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Synthesis and characterization of Fe(III), Pd(II) and Cu(II)-thiazole complexes; DFT, pharmacophore modeling, in-vitro assay and DNA binding studies

Cited by 96 publications

References 52 publications

Synthesis and crystal structures of new mixed-ligand schiff base complexes containing N-donor heterocyclic co-ligands: Molecular docking and pharmacophore modeling studies on the main proteases of SARS-CoV-2 virus (COVID-19 disease)

Synthesis and crystal structures of new mixed-ligand schiff base complexes containing N-donor heterocyclic co-ligands: Molecular docking and pharmacophore modeling studies on the main proteases of SARS-CoV-2 virus (COVID-19 disease)

Synthesis, Characterization, Biological Activity and Molecular Docking Studies of Novel Organotin(IV) Carboxylates

Fabrication, DFT Calculation, and Molecular Docking of Two Fe(III) Imine Chelates as Anti-COVID-19 and Pharmaceutical Drug Candidate

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