Synthesis, characterization, DFT studies, and molecular modeling of 2-(-(2-hydroxy-5-methoxyphenyl)-methylidene)-amino) nicotinic acid against some selected bacterial receptors

Osigbemhe, I. G.; Louis, Hitler; Khan, Emmanuel M.; Etim, Emmanuel E.; Odey, Diana O.; Oviawe, Amoawe P.; Edet, Henry O.; Obuye, Faith

doi:10.1007/s13738-022-02550-7

Cited by 14 publications

(6 citation statements)

References 18 publications

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“…They were calculated using Koopmans’ approximation and are shown in Table . The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), often known for molecular descriptive energy gap computation, provide information on a compound’s electrical, optical, and biological reactivity characteristics and stability. − More chemical reactivity and simpler electron transitions from the HOMO to the LUMO are associated with a smaller energy difference or gap. A larger energy gap indicates more chemical stability, which influences how easily electrons may be transported from HOMO to LUMO.…”

Section: Resultsmentioning

confidence: 99%

RETRACTED: Metal-Doped Al₁₂N₁₂X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

et al. 2022

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This theoretical study focuses on the adsorption, reactivity, topological analysis, and sensing behavior of metal-doped (K, Na, and Mg) aluminum nitride (Al12N12) nanoclusters using the first-principle density functional theory (DFT). All quantum chemical reactivity, natural bond orbital (NBO), free energies (ΔG, ΔH), and sensor parameters were investigated using the ωB97XD functional with the 6-311++G(d,p) basis set. The trapping of carboplatin (cbp) onto the surfaces of doped Al 12 N 12 was studied using four functionals PBE0-D3, M062X-D3, ωB97XD, and B3LYP-D3 at the 6-311++G(d,p) basis set. Overall, the substantial change in the energy gap of the surfaces after the adsorption process affects the work function, field emission, and the electrical conductivity of the doped clusters, hence making the studied surfaces a better sensor material for detecting carboplatin. Higher free energies of solvation were obtained in polar solvents compared to nonpolar solvents. Moreover, negative solvation energies and adsorption energies were obtained, which therefore shows that the engineered surfaces are highly efficient in trapping carboplatin. The relatively strong adsorption energies show that the mechanism of adsorption is by chemisorption, and K- and Na-doped metal clusters acted as better sensors for carboplatin. Also, the topological analysis in comparison to previous studies shows that the nanoclusters exhibited very high stability with regard to their relevant binding energies and hydrogen bond interactions.

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Section: Resultsmentioning

confidence: 99%

RETRACTED: Metal-Doped Al₁₂N₁₂X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

et al. 2022

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“…The energy gap is fully embodied for depicting the information on the reactivity, charge transfer, electrical conductivity, and stability of a particular structure. The higher the value of energy gap exhibited by a structure, the more stable and the lower the electrical conductivity, reactivity, and charge transfer that occurs within the compound, while the lower the energy gap, the lower the stability and greater will be reactivity, electrical conductivity, and charge transfer taking place within the structure. − The results obtained from the frontier molecular orbital analysis of the studied systems are presented in Table . From the result presented in the table, the isolated Ca 12 O 12 nanocage expressed an energy gap of 4.1176 eV at the Fermi level of −3.0526.…”

Section: Resultsmentioning

confidence: 74%

Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D Ca₁₂O₁₂ Nanostructured Material

et al. 2022

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In recent times, nanomaterials have been applied for the detection and sensing of toxic gases in the environment owing to their large surface-to-volume ratio and efficiency. CO 2 is a toxic gas that is associated with causing global warming, while SO 2 and NO 2 are also characterized as nonbenign gases in the sense that when inhaled, they increase the rate of respiratory infections. Therefore, there is an explicit reason to develop efficient nanosensors for monitoring and sensing of these gases in the environment. Herein, we performed quantum chemical simulation on a Ca 12 O 12 nanocage as an efficient nanosensor for sensing and monitoring of these gases (CO 2 , SO 2 , NO 2 ) by employing high-level density functional theory modeling at the B3LYP-GD3(BJ)/6-311+G(d,p) level of theory. The results obtained from our studies revealed that the adsorption of CO 2 and SO 2 on the Ca 12 O 12 nanocage with adsorption energies of −2.01 and −5.85 eV, respectively, is chemisorption in nature, while that of NO 2 possessing an adsorption energy of −0.69 eV is related to physisorption. Moreover, frontier molecular orbital (FMO), global reactivity descriptors, and noncovalent interaction (NCI) analysis revealed that the adsorption of CO 2 and SO 2 on the Ca 12 O 12 nanocage is stable adsorption, while that of NO 2 is unstable adsorption. Thus, we can infer that the Ca 12 O 12 nanocage is more efficient as a nanosensor in sensing CO 2 and SO 2 gases than in sensing NO 2 gas.

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“…All theoretical calculations were computed within the framework of density functional theory (DFT) electronic structure method. The geometry optimization was achieved using the Gaussian 16 software, [30] with the Head‐Gordon group functional ωB97XD/6‐311G+ (d, p) level of theory [31] . Frequency calculations were done in the same level of theory.…”

Section: Introductionmentioning

confidence: 99%

Computational Study of the Interaction of C₁₂P₁₂ and C₁₂N₁₂ Nanocages with Alendronate Drug Molecule

et al. 2023

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The utilization of nanomaterials as efficient delivery systems to specific metabolic sites is essential for harnessing the utmost therapeutic potency of drugs leading to a tremendous quest in the design of efficient drug delivery systems. In this present study, appropriate level of quantum chemical calculation by applying DFT/ωB97XD/6‐311G+ (d, p) method was utilized to investigate the effectiveness of C12N12, and C12P12 nanocages as delivery systems for alendronate drug. The properties of an ideal nano‐delivery system with regards to potential constraints during fabrication are being considered. The highest adsorption energy in C12N12 was observed in interaction site CN_CH −7.355 eV while interaction site CP_CH was observed with the highest Eads −3.518 eV for C12P12. These interaction sites in studied nanocages are suitable for the delivery of alendronate to target site. Our results for energy gap show that studied nanocages are good for the delivery of alendronate drug. The natural bond orbital analysis confirms nanocages and various interactions to be stable. Non‐covalent interaction and quantum theory of atoms in molecules were used to probe the effectiveness of the nanomaterials as delivery materials and confirms strong interaction between drug alendronate and nanocages.

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Synthesis, characterization, DFT studies, and molecular modeling of 2-(-(2-hydroxy-5-methoxyphenyl)-methylidene)-amino) nicotinic acid against some selected bacterial receptors

Cited by 14 publications

References 18 publications

RETRACTED: Metal-Doped Al₁₂N₁₂X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

RETRACTED: Metal-Doped Al₁₂N₁₂X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D Ca₁₂O₁₂ Nanostructured Material

Computational Study of the Interaction of C₁₂P₁₂ and C₁₂N₁₂ Nanocages with Alendronate Drug Molecule

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Synthesis, characterization, DFT studies, and molecular modeling of 2-(-(2-hydroxy-5-methoxyphenyl)-methylidene)-amino) nicotinic acid against some selected bacterial receptors

Cited by 14 publications

References 18 publications

RETRACTED: Metal-Doped Al12N12X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

RETRACTED: Metal-Doped Al12N12X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D Ca12O12 Nanostructured Material

Computational Study of the Interaction of C12P12 and C12N12 Nanocages with Alendronate Drug Molecule

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RETRACTED: Metal-Doped Al₁₂N₁₂X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

RETRACTED: Metal-Doped Al₁₂N₁₂X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation

Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D Ca₁₂O₁₂ Nanostructured Material

Computational Study of the Interaction of C₁₂P₁₂ and C₁₂N₁₂ Nanocages with Alendronate Drug Molecule