Simulation for the behavior of new Fe(III) and Cr(III)-thiophenyl complexes towards DNA polymerase: synthesis, characterization, eukaryotic DNA and Hartree–Fock computation

Alatawi, Nada M.; Alsharief, Hatun H.; Alharbi, Arwa; Alhasani, Mona; Attar, Roba; Khalifa, Mohamed E.; Abu‐Dief, Ahmed M.; El‐Metwaly, Nashwa M.

doi:10.1007/s11696-022-02136-w

Cited by 16 publications

(10 citation statements)

References 52 publications

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“…As known, the excretion of the P-gp protein in tumor cells resists the action of drugs, while on the opposite side, this protein protects the nerve cells from xenobiotics. Regarding cytochromes (CYP), the behavior of these complexes was examined toward collection of iso-enzymes such as CYP1A2, CYP2C19, CYP2C9, CYP2D6, and CYP3A4 which are essential to eliminate drug residues through metabolism . These complexes are the substrates of P-gp which indicates their rule in protecting the cell organisms or tissues.…”

Section: Resultsmentioning

confidence: 99%

“…The BOILED-Egg images refer to the relation between WLOGP and TPSA. The absorption in the gastrointestinal tract was indicated from the white zone, while the absorption in the brain was indicated from the yellow region (yolk) . The blue point appeared in the image of the Mn(II) complex supports its function as the substrate of P-gp (PGP+) but this complex did not absorb in the gastrointestinal tract or brain barrier.…”

Section: Resultsmentioning

confidence: 99%

“…Regarding cytochromes (CYP), the behavior of these complexes was examined toward collection of iso-enzymes such as CYP1A2, CYP2C19, CYP2C9, CYP2D6, and CYP3A4 which are essential to eliminate drug residues through metabolism. 56 These complexes are the substrates of P-gp which indicates their rule in protecting the cell organisms or tissues. Also, the two complexes inhibit only one iso-enzyme (CYP2C19) among the five CYP.…”

Section: Resultsmentioning

confidence: 99%

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Synthesis and Characterization of New Mixed-Ligand Complexes; Density Functional Theory, Hirshfeld, and In Silico Assays Strengthen the Bioactivity Performed In Vitro

et al. 2023

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N′-Acetyl-2-cyanoacetohydrazide (H2L1) and 2-cyano-N-(6-ethoxybenzo thiazol-2-yl) acetamide (HL2) ligands were used to synthesize [Cr(OAc)(H2L1)(HL2)]·2(OAc) and [Mn(H2L1)(HL2)]·Cl2·2H2O as mixed ligand complexes. All new compounds were analyzed by analytical, spectral, and computational techniques to elucidate their chemical formulae. The bidentate nature was suggested for each coordinating ligand via ON donors. The electronic transitions recorded are attributing to 4A2g(F) → 4T2g(F)(υ2) and 4A2g(F) → 4T1g(F)(υ3) types in the octahedral Cr(III) complex, while 6A1 → 4T2(G) and 6A1 → 4T1(G) transitions are attributing to the tetrahedral Mn(II) complex. These complexes were optimized by the density functional theory method to verify the bonding mode which was suggested via N(3), O(8), N(9), and N(10) donors from the mixed-ligands. Hirshfeld crystal models were demonstrated for the two ligands to indicate the distance between the functional groups within the two ligands and supporting the exclusion of self-interaction in between. Finally, the biological activity of the two mixed ligand complexes was tested by in silico ways as well as in vitro ways for confirmation. Three advanced programs were applied to measure the magnitude of biological efficiency of the two complexes toward kinase enzyme (3nzs) and breast cancer proliferation (3hy3). All in silico data suggest the superiority of the Mn(II) complex. Moreover, the in vitro assays for the two complexes that measure their antioxidant and cytotoxic activity support the distinguished activity of the Mn(II) complex.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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Synthesis and Characterization of New Mixed-Ligand Complexes; Density Functional Theory, Hirshfeld, and In Silico Assays Strengthen the Bioactivity Performed In Vitro

et al. 2023

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“…565.61), which could be related to ([M + +2]-2H2O) ion. The observed difference between the found and calculated mass due to expel of crystal water molecules during the vaporization process prior the bombardment of electrons [36]. Lastly, it's worth noting that the base peak recorded at m/z = 56.98 corresponds to the metal isotope that was primarily visible during the complex's fragmentation.…”

Section: Mass Spectroscopymentioning

confidence: 94%

Novel series of thiazole-based complxes; characterization, structural optimization, in-vitro and in-silico assessments against Covid-19 virus compared to Palxlovid drug

Alnefaie¹,

Abou‐Melha²,

El‐Metwaly³

2022

Bull. Chem. Soc. Eth.

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ABSTRACT. New thiazole-based complexes were prepared and suggested to be 1:1 metal to ligand ratio. This formula was built depending on different analyses. Various spectroscopic tools were used to confirm the mode of bonding for the ligand towards the metal ions. The ligand behaved as a neutral bidentate mode towards Cu(II), Co(II) and Ni(II) ions. The DFT method was applied to confirm the nucleophilicity of O(13) and N(2) atoms which qualified for excellent coordination. The new compounds were in-silico tested against 6lu7 and 6lzg as the main protease complex of COVID-19 and the receptor of coronavirus spike, respectively. This is according to the recent use of a thiazole-based compound (ritonavir) in treatment of COVID-19. This study was extended to handle the paxlovid antiviral (nirmatrelvir and ritonavir) in comparing to new compounds. The ritonavir drug as well as the Co(II) complex appeared as promising inhibitors. To deepen the study, we tested the cytotoxicity of the complexes and interestingly, the Co(II) complex showed a vital inhibition for liver and prostate cancers which exceeds 5-fluorouracil drug. KEY WORDS: New complexes, Spectral studies, Molecular modelling, In-silico methods towards COVID-19 Bull. Chem. Soc. Ethiop. 2023, 37(2), 427-447. DOI: https://dx.doi.org/10.4314/bcse.v37i2.13

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“…All small molecules were 3D-protonated and energy-minimised using forcefield MMFF94X at a 0.01 gradient and Gasteiger (PEOE) partial charges from MOE software [33][34][35][36].…”

Section: Molecular Target Selection and Similarity Virtual Screeningmentioning

confidence: 99%

Target Prediction of 5,10,15,20-Tetrakis(4′-Sulfonatophenyl)-Porphyrin Using Molecular Docking

et al. 2022

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Photodynamic therapy has the potential to be a new and effective cancer treatment. Even if in vitro and in vivo research show promise, the molecular mechanism remains unclear. In this study, molecular docking simulations predict the binding affinity of the 5,10,15,20-tetrakis(4′-sulfonatophenyl)-porphyrin tetraammonium photosensitizer on several potential targets in photodynamic treatment. Our results indicate that this photosensitizer binds to several receptor targets, including B-cell lymphoma 2 (BCL-2) and other related proteins BCL-xL, MCL-1, or A1. The binding affinity of the porphyrin derivative with human serum albumin was determined using UV–vis absorption spectroscopy and predicted using molecular docking. We conclude that the studied porphyrin photosensitizer binds to human serum albumin and may inhibit the cancer cell line through its interactions with HIS and MET AA residues from BCL-2, MCL-1, and β-catenin receptors or through its low estimated free energy of binding when interacting with A1 and BCL-B receptors.

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Simulation for the behavior of new Fe(III) and Cr(III)-thiophenyl complexes towards DNA polymerase: synthesis, characterization, eukaryotic DNA and Hartree–Fock computation

Cited by 16 publications

References 52 publications

Synthesis and Characterization of New Mixed-Ligand Complexes; Density Functional Theory, Hirshfeld, and In Silico Assays Strengthen the Bioactivity Performed In Vitro

Synthesis and Characterization of New Mixed-Ligand Complexes; Density Functional Theory, Hirshfeld, and In Silico Assays Strengthen the Bioactivity Performed In Vitro

Novel series of thiazole-based complxes; characterization, structural optimization, in-vitro and in-silico assessments against Covid-19 virus compared to Palxlovid drug

Target Prediction of 5,10,15,20-Tetrakis(4′-Sulfonatophenyl)-Porphyrin Using Molecular Docking

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