Antitubercolusic Potential of Amino-(formylphenyl) Diazenyl-Hydroxyl and Nitro-Substituted Naphthalene-Sulfonic Acid Derivatives: Experimental and Theoretical Investigations

Agwamba, Ernest C.; Benjamin, Innocent; Louis, Hitler; Udoikono, Akaninyene D.; Igbalagh, Azuaga T.; Egemonye, ThankGod C.; Adeyinka, Adedapo S.

doi:10.1007/s42250-022-00423-3

Cited by 30 publications

(8 citation statements)

References 58 publications

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“…In modern times, FMO analysis consists of calculations involving HOMO and LUMO, which are called the FMOs. In several literature studies, − they revealed that a small change in the energy gap values at a given temperature exponentially affects the electrical conductivity, which in turn produces electrical signal. This implies that when the energy gap is low, it signifies higher reactivity, sensitivity, and electrical conductivity.…”

Section: Resultsmentioning

confidence: 99%

Transition Metal-Decorated B₁₂N₁₂–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin

et al. 2023

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Theoretical studies on the adsorption, sensibility, and reactivity of a boron nitride nanocage decorated with Au, Cu, Ni, Os, Pt, and Zn metals as a biosensor material were carried out for the adsorption of carboplatin by applying the density functional theory computation at the B3LYP-GD3BJ/def2svp level of theory. All the optimized structures, as well as the calculations as regards the studied objective including electronic properties, geometry optimization parameters, adsorption energy studies, natural bond orbital analysis, topology studies, sensor mechanistic parameters, and thermodynamic properties (ΔG and ΔH), were investigated herein. As a result, the noticeable change in the energy gap of the studied surfaces when interacting with carboplatin accounted for the surfaces’ reactivity, stability, conductivity, work function, and overall adsorption ability, implying that the studied decorated surfaces are good sensor materials for sensing carboplatin. Furthermore, the negative adsorption energies obtained for interacting surfaces decorated with Cu, Ni, Os, and Zn suggest that the surface has a superior ability to sense carboplatin as chemisorption was seen. Substantially, the geometric short adsorption bond length after adsorption, thermodynamically spontaneous reactions, and acceptable sensor mechanism results demonstrate that the investigated surfaces have strong sensing characteristics for sensing carboplatin.

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Section: Resultsmentioning

confidence: 99%

Transition Metal-Decorated B₁₂N₁₂–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin

et al. 2023

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“…Although the LUMO symbolizes the electron acceptor, the HOMO stands in for the electron donor [ 37 ]. The electric, optical, and physical properties of the molecular system, as well as its chemical reactivity and kinetic stability behaviour, are qualitatively predicted using FMO [ 38 ]. The shapes of frontier molecular orbitals, however, indicate the potential location for intra- or intermolecular interaction (or for reaction), as well as the spectroscopic characteristics of p-conjugated molecular systems, because the interactions between the HOMO and LUMO, such as UV-V is.…”

Section: Resultsmentioning

confidence: 99%

Synthesis, characterization, and molecular modeling of phenylenediamine-phenylhydrazine-formaldehyde terpolymer (PPHF) as potent anti-inflammatory agent

Mujafarkani,

Bassey,

Tokono

et al. 2023

Heliyon

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“…Frontier molecular orbital (FMO) affords information about the electrical and optical properties as plotted in Figure 3. It is equally used to explain various types of reactions in conjugated systems and it gives a clear understanding of the interactions between bonds [42–46] . From the Table 1, the doped surface C 59 Os revealed the IP and EA values of 6.933 eV and 3.069 eV respectively accounting for the minimal energy gap of 3.864 eV.…”

Section: Resultsmentioning

confidence: 99%

“…It is equally used to explain various types of reactions in conjugated systems and it gives a clear understanding of the interactions between bonds. [42][43][44][45][46] From the Table 1, the doped surface C 59 Os revealed the IP and EA values of 6.933 eV and 3.069 eV respectively accounting for the minimal energy gap of 3.864 eV. More so, the calculated energy…”

Section: Chemical Stability and Reactivity Parametersmentioning

confidence: 90%

Modelling of Tungsten (C₅₉W), Osmium (C₅₉O_s), and Platinum (C₅₉Pt) Doped Fullerenes for Drug Delivery of Biguanides (BNG) and Metformin (MET): DFT Perspective

et al. 2023

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Owing to the vast range of exciting ideas and chances for the diagnosis and treatment of diabetes, the number of people with the disease has increased significantly in both developed and developing nations, with the greatest burden typically falling on indigenous people and socially disadvantaged groups. Nanostructures, however, have drawn a lot of interest because of their capacity to specifically target diabetes cells without damaging healthy cells. Herein, the potential of fullerene (C60) surface doped with C59Os, C59W, and C59Pt is explored as drug delivery systems for biguanides and metformin using density functional theory (DFT) computation at the M06‐2X/Gen/LanL2DZ/6‐311++G(d,p) level of theory. Interestingly, results obtained in this investigation specify that metformin interacts with both the doped and updoped surfaces more strongly than biguanides. Fascinatingly, the energy gap obtained from frontier molecular orbital (FMO) accounted for the significant reactivity and stability strength in the following order: MET@C59W>MET@C59Pt>MET@C59Os>MET@C60, whereas BGN@C59 W>BGN@C59Pt>BGN@C59Os>BGN@C60. Substantially, hydrogen bonding was found to be crucial in the interactions between the drug molecules and all doped and undoped surfaces through non‐covalent interaction (NCI) and quantum theory of atoms in molecules (QTAIM). Also worth mentioning is the complexes′ propensity for forward electron transfer, which is aided by their severe electronegative values, thus explicating that the doped surfaces are a preferable carrier for both metformin and biguanides. Although, theoretically, it follows that doped surfaces are promising drug delivery targets most notably for metformin.

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Antitubercolusic Potential of Amino-(formylphenyl) Diazenyl-Hydroxyl and Nitro-Substituted Naphthalene-Sulfonic Acid Derivatives: Experimental and Theoretical Investigations

Cited by 30 publications

References 58 publications

Transition Metal-Decorated B₁₂N₁₂–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin

Transition Metal-Decorated B₁₂N₁₂–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin

Synthesis, characterization, and molecular modeling of phenylenediamine-phenylhydrazine-formaldehyde terpolymer (PPHF) as potent anti-inflammatory agent

Modelling of Tungsten (C₅₉W), Osmium (C₅₉O_s), and Platinum (C₅₉Pt) Doped Fullerenes for Drug Delivery of Biguanides (BNG) and Metformin (MET): DFT Perspective

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Antitubercolusic Potential of Amino-(formylphenyl) Diazenyl-Hydroxyl and Nitro-Substituted Naphthalene-Sulfonic Acid Derivatives: Experimental and Theoretical Investigations

Cited by 30 publications

References 58 publications

Transition Metal-Decorated B12N12–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin

Transition Metal-Decorated B12N12–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin

Synthesis, characterization, and molecular modeling of phenylenediamine-phenylhydrazine-formaldehyde terpolymer (PPHF) as potent anti-inflammatory agent

Modelling of Tungsten (C59W), Osmium (C59Os), and Platinum (C59Pt) Doped Fullerenes for Drug Delivery of Biguanides (BNG) and Metformin (MET): DFT Perspective

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Transition Metal-Decorated B₁₂N₁₂–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin

Transition Metal-Decorated B₁₂N₁₂–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin

Modelling of Tungsten (C₅₉W), Osmium (C₅₉O_s), and Platinum (C₅₉Pt) Doped Fullerenes for Drug Delivery of Biguanides (BNG) and Metformin (MET): DFT Perspective