Spectroscopic (FT-IR, NMR, single crystal XRD) and DFT studies including FMO, Mulliken charges, and Hirshfeld surface analysis, molecular docking and ADME analyses of 2-amino-4′-fluorobenzophenone (FAB)

Prabha, K.; Vennila, K.N.; Sayın, Koray; Güney, Elif; Kaminsky, Werner; Satheeshkumar, Rajendran

doi:10.1016/j.molstruc.2022.133552

Cited by 22 publications

(9 citation statements)

References 45 publications

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“…According to the zeta potential analysis of UiO-FHD in the previous section, electrostatic interaction is crucial in the adsorption process. In this section, MEP and Mulliken charge distribution theory were used to further investigate the surface charge of UiO-FHD. , Figure shows the MEP equipotential diagrams (energies ranging from −0.015 to 0.015 a.u.) of ligand FHD and the different adsorption models.…”

Section: Resultsmentioning

confidence: 99%

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Design of Zr-MOFs by Introducing Multiple Ligands for Efficient and Selective Capturing of Pb(II) from Aqueous Solutions

Liu

et al. 2023

ACS Appl. Mater. Interfaces

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The existence of lead ions seriously affects the quality of many metal products in metallurgical enterprises. Currently, the various methods of lead-ion removal tried by researchers will affect valuable metals in the removal process, thus resulting in low economic efficiency. In this study, a novel metal–organic framework adsorbent (UiO-FHD) which efficiently and selectively captures lead ions is developed by introducing multiple ligands. The maximum adsorption capacity of lead ions is 433.15 mg/g at pH 5. The adsorption process accords with the pseudo-second-order kinetic and the Langmuir isotherm models at room temperature. Thermodynamic experiments indicate that the removal of Pb(II) is facilitated by appropriate temperature reduction. The performance tests indicate that UiO-FHD maintains a high removal rate of 90.35% for Pb(II) after four consecutive adsorption–desorption cycles. The distribution coefficient of lead ions (26.7 L/g) shows that UiO-FHD has excellent selective adsorption for lead ions. It is revealed that the chelation of the sulfhydryl groups and the electrostatic interaction of the hydroxyl groups are the dominant factors to improve the removal rate of Pb(II) by density functional theory calculations. This study clarifies the value of self-designed novel organic ligands in metal–organic framework materials that selectively capture heavy-metal ions.

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Section: Resultsmentioning

confidence: 99%

“…In this section, MEP and Mulliken charge distribution theory were used to further investigate the surface charge of UiO-FHD. 72,73 Figure 16 shows the MEP equipotential diagrams (energies ranging from −0.015 to 0.015 a.u.) of ligand FHD and the different adsorption models.…”

Section: Adsorption Mechanismmentioning

confidence: 99%

Design of Zr-MOFs by Introducing Multiple Ligands for Efficient and Selective Capturing of Pb(II) from Aqueous Solutions

Liu

et al. 2023

ACS Appl. Mater. Interfaces

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“…The numerical results obtained in Table 2 show that the examined molecules are the potential drug candidate category and it can be predicted that the examined molecules will not reveal a potential problem according to ADME analysis. [ 72 ]…”

Section: Resultsmentioning

confidence: 99%

“…examined molecules will not reveal a potential problem according to ADME analysis. [72] 4 | CONCLUSION…”

Section: Acknowledgmentsmentioning

confidence: 99%

Synthesis, docking studies, in vitro cytotoxicity evaluation and DNA damage mechanism of new tyrosine‐based tripeptides

Çalışkan

Kaplan

Şekerci

et al. 2023

J Biochem & Molecular Tox

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Peptides are one of the leading groups of compounds that have been the subject of a great deal of biological research and still continue to attract researchers' attention. In this study, a series of tripeptides based on tyrosine amino acids were synthesized by the triazine method. The cytotoxicity properties of all compounds against human cancer cell lines (MCF‐7), ovarian (A2780), prostate (PC‐3), and colon cancer cell lines (Caco‐2) were determined by the 3‐[4,5‐dimethylthiazol‐2‐yl]‐2,5 diphenyl tetrazolium bromide assay method, and % cell viability and logIC50 values of the compounds were calculated. Significant decreases in cell viability were observed in all cells (p < 0.05). The comet assay method was used to understand that the compounds that showed a significant decrease in cell viability had this effect through DNA damage. Most of the compounds exhibited cytotoxicity by DNA damage mechanism. Besides, their interactions between investigated molecule groups with PDB ID: 3VHE, 3C0R, 2ZCL, and 2HQ6 target proteins corresponding to cancer cell lines, respectively, were investigated by docking studies. Finally, molecules with high biological activity against biological receptors were determined by ADME analysis.

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“…Mulliken charges are a result of Mulliken population analysis and offer a way to calculate partial atomic charges using computational chemistry methods [26,27]. Mulliken atomic charge computing plays a significant role in applying quantum chemistry computing to molecular systems, as the molecular system's atomic charges affect variables like reactivity, polarizability, and dipole moment [28,29].…”

Section: Mulliken Atomic Chargesmentioning

confidence: 99%

DFT Computations and Molecular Docking Studies of 3-(6-(3-aminophenyl)thiazolo[1,2,4]triazol-2-yl)-2H-chromen-2-one(ATTC) Molecule

BAĞLAN>

GÖREN>

Yıldıko

2023

Hittite Journal of Science and Engineering

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In this study, theoretic analyses were executed on the optimized geometric structure of 3-(6-(3-aminophenyl)thiazolo[3,2-b][1.2.4]triazol-2-yl)-2H-chromen-2-one (ATTC). The basis sets for these theoretical research were B3LYP/DGDZVP and B3LYP/6-311G(d,p). To determine the stability and molecular reactiveness of the molecule, energy range, the HOMO-LUMO energies, softhood (s), hardhood (η), electronic negativity (χ), and chemical potential (μ) characteristics were employed. The second array decay energy E(2) values of the molecule, which indicates the ATTC molecule’s the bioactivite, were determined with the native bond orbital (NBO) analysis. The ATTC molecule’s the reactive behavior is further studied using simulated the molecular electrostatic potential (MEP) surface’s calculations. The overall electron intensity and mulliken atomic charge distribution found by MEP area research gave proof that the molecule's reactive area existed. The ATTC molecule will continue to be a crucial therapeutic agent to Alzheimer disease’s the treatment Alzheimer disease thanks to molecular docking study. The highest binding affinity was observed as a docking score of -10,681 Kcal/mol.

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Spectroscopic (FT-IR, NMR, single crystal XRD) and DFT studies including FMO, Mulliken charges, and Hirshfeld surface analysis, molecular docking and ADME analyses of 2-amino-4′-fluorobenzophenone (FAB)

Cited by 22 publications

References 45 publications

Design of Zr-MOFs by Introducing Multiple Ligands for Efficient and Selective Capturing of Pb(II) from Aqueous Solutions

Design of Zr-MOFs by Introducing Multiple Ligands for Efficient and Selective Capturing of Pb(II) from Aqueous Solutions

Synthesis, docking studies, in vitro cytotoxicity evaluation and DNA damage mechanism of new tyrosine‐based tripeptides

DFT Computations and Molecular Docking Studies of 3-(6-(3-aminophenyl)thiazolo[1,2,4]triazol-2-yl)-2H-chromen-2-one(ATTC) Molecule

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