Computational Studies of Some Hydrazone Derivatives as Antibacterial Agent: DFT and Docking Methods

Oyebamiji, Abel Kolawole; Adeleke, B. B.; Ajibade, Adejoro; Folashade, Oyedeji

doi:10.21776/ub.jpacr.2019.008.1.433

Cited by 3 publications

(1 citation statement)

References 14 publications

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“…2. As reported by Oyebamiji et al, molecules that have lower binding affinity show the molecule with tendency to inhibit well 35 . Moreover, the molecular descriptors obtained for the studied compounds, as shown in Tab.…”

Section: Docking Calculationsmentioning

confidence: 67%

Phytochemical and antibacterial investigation of Moringa oleifera seed: experimental and computational approaches

2021

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The advent of antibiotic resistance and the growth of new strains of bacteria are of great concern to the world health sectors. Effective treatment of the infections caused by these human pathogens call for designing and development of new drugs with better efficiency. This study aimed at investigating the antibacterial activity of Moringa oleifera seed extract against some bacteria strains. The phytochemical and antibacterial activities of Moringa oleifera seed extract against both Gram-positive and Gram-negative bacteria were conducted using standard methods. The phytochemical analysis of the studied seed extract revealed the presence of alkaloids, tannins, saponins, phenols and flavonoids as secondary metabolites. The obtained result from the antibacterial study indicated that the extract exhibited high inhibition zones against all bacteria strain studied. Also, four molecular compounds from Moringa oleifera seed were selected based on their percentage yield and were optimized using density functional theory and they were used against five bacterial cell lines. It was observed that kaempferol and quercetin inhibited Escherichia coli. Kaempferol inhibited Klebsiella pneumonia, Pseudomonas aeruginosa, and Streptococcus pneumonia while Quercetin showed highest inhibition against Staphylococcus aureus when compared with other compounds. This showed the effectiveness of Moringa oleifera seed in eradicating some infections caused by bacteria.

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Section: Docking Calculationsmentioning

confidence: 67%

Phytochemical and antibacterial investigation of Moringa oleifera seed: experimental and computational approaches

2021

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Natural Kaolin-Based Ni Catalysts for CO₂ Methanation: On the Effect of Ce Enhancement and Microwave-Assisted Hydrothermal Synthesis

et al. 2021

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Natural kaolin-based Ni catalysts have been developed for low-temperature CO2 methanation. The catalysts were prepared via a one-step co-impregnation of Ni and Ce onto a natural kaolin-derived metakaolin using a microwave-assisted hydrothermal method as an acid-/base-free synthesis method. The influences of microwave irradiation and Ce promotion on the catalytic enhancement including the CO2 conversion, CH4 selectivity, and CH4 yield were experimentally investigated by a catalytic test of as-prepared catalysts in a fixed-bed tubular reactor. The relationship between the catalyst properties and its methanation activities was revealed by various characterization techniques including X-ray fluorescence, X-ray diffraction, Brunauer–Emmett–Teller, scanning electron microscopy, selected area electron diffraction, transmission electron microscopy, elemental mapping, H2 temperature-programmed reduction, and X-ray absorption near-edge structure analyses. Among the two enhancement methods, microwave and Ce promotion, the microwave-assisted synthesis could produce a catalyst containing highly dispersed Ni particles with a smaller Ni crystallite size and higher catalyst reducibility, resulting in a higher CO2 conversion from 1.6 to 7.5% and a better CH4 selectivity from 76.3 to 79.9% at 300 °C. Meanwhile, the enhancement by Ce addition exhibited a great improvement on the catalyst activities. It was experimentally found that the CO2 conversion increased approximately 7-fold from 7.5 to 52.9%, while the CH4 selectivity significantly improved from 79.9 to 98.0% at 300 °C. Though the microwave-assisted synthesis could further improve the catalyst activities of Ce-promoted catalysts, the Ce addition exhibited a more prominent impact than the microwave enhancement. Cerium oxide (CeO2) improved the catalyst activities through mechanisms of higher CO2 adsorption capacity with its basic sites and the unique structure of CeO2 with a reversible valence change of Ce4+ and Ce3+ and high oxygen vacancies. However, it was found that the catalyst prepared by microwave-assisted synthesis and Ce promotion proved to be the optimum catalyst in this study. Therefore, the present work demonstrated the potential to synthesize a nickel-based catalyst with improved catalytic activities by adding a small amount of Ce as a catalytic promoter and employing microwave irradiation for improving the Ni dispersion.

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Tuning the Electronic and Nonlinear Optical Properties of (4-Methylphenyl) (4-methylpiperidin-1-yl) Methanone and Its Substituted Analogues

2021

Sci. Lett.

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A lot of molecules have been reported for certain applications. However, the need to continuously search for novel materials with more promise is very important because of the competitive technological innovations. One of the ways to achieve this is to use valid theoretical methods that can effectively and accurately predict the properties of existing molecular entities and using these methods to predict the properties of hypothetical molecules. The compound (4-methylphenyl) (4-methylpiperidin-1-yl) methanone (MPMPM) has been reported for its nonlinear optical potentials; however, investigating their reactivity indices would lead to the understanding of the mechanism behind their suitability as nonlinear optical devices. The molecular backbone of MPMPM was altered by introducing some substituents that could alter molecular properties. MPMPM and its derivatives were, therefore, optimized with density functional theory and the time-dependent density functional theory using pure and hybrid correlations and a polar basis set, 6-31G(d). The energy band gaps of the substituted derivatives were lower than that of MPMPM while the dipole moments and hyperpolarizabilities were higher, indicating that they could serve as better alternatives for nonlinear optical applications.

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Computational Studies of Some Hydrazone Derivatives as Antibacterial Agent: DFT and Docking Methods

Cited by 3 publications

References 14 publications

Phytochemical and antibacterial investigation of Moringa oleifera seed: experimental and computational approaches

Phytochemical and antibacterial investigation of Moringa oleifera seed: experimental and computational approaches

Natural Kaolin-Based Ni Catalysts for CO₂ Methanation: On the Effect of Ce Enhancement and Microwave-Assisted Hydrothermal Synthesis

Tuning the Electronic and Nonlinear Optical Properties of (4-Methylphenyl) (4-methylpiperidin-1-yl) Methanone and Its Substituted Analogues

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Computational Studies of Some Hydrazone Derivatives as Antibacterial Agent: DFT and Docking Methods

Cited by 3 publications

References 14 publications

Phytochemical and antibacterial investigation of Moringa oleifera seed: experimental and computational approaches

Phytochemical and antibacterial investigation of Moringa oleifera seed: experimental and computational approaches

Natural Kaolin-Based Ni Catalysts for CO2 Methanation: On the Effect of Ce Enhancement and Microwave-Assisted Hydrothermal Synthesis

Tuning the Electronic and Nonlinear Optical Properties of (4-Methylphenyl) (4-methylpiperidin-1-yl) Methanone and Its Substituted Analogues

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Natural Kaolin-Based Ni Catalysts for CO₂ Methanation: On the Effect of Ce Enhancement and Microwave-Assisted Hydrothermal Synthesis