Synthesis, spectroscopic, topological, hirshfeld surface analysis, and anti-covid-19 molecular docking investigation of isopropyl 1-benzoyl-4-(benzoyloxy)-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate

Ramalingam, Arulraj; Murugavel, K.; Sambandam, Sivakumar; Medimagh, Mouna; Oyeneyin, Oluwatoba Emmanuel; Amirthaganesan, S.; Issaoui, Noureddine; Ojo, Nathanael Damilare

doi:10.1016/j.heliyon.2022.e10831

Cited by 40 publications

(5 citation statements)

References 90 publications

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“…The high biological activity of the crystal structure is indicated by its high electrophilic index ( ω = 7.1666 eV) and low nucleophilic index ( N = 0.1395 eV −1 ) values. 59 In the grown crystal, the value of ionization potential ( I = 4.782 eV) is higher than the value of electron affinity ( A = 2. 77 eV).…”

Section: Introductionmentioning

confidence: 91%

Experimental and theoretical exploration of the new stilbazolium-family single crystal grown by the integration of a novel anion for optical limiting and optoelectronic applications

Anand,

Usha Rani

2024

Mater. Adv.

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Section: Introductionmentioning

confidence: 91%

Experimental and theoretical exploration of the new stilbazolium-family single crystal grown by the integration of a novel anion for optical limiting and optoelectronic applications

Anand,

Usha Rani

2024

Mater. Adv.

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“…New bands at 1691-1716 cm −1 may be attributed to ν(COO) stretching vibrations [14], whereas bands in the area 3433-3454 cm −1 may be assigned to ν(OH) modes. For Chitosan-Ph-Oleander ligand, the bands at 1413 and 1614-1634 cm −1 can be attributed to C-N and C=O amide, respectively [15].…”

Section: Ftir Spectra Of L and Its Complexesmentioning

confidence: 99%

Synthesis, Characterization and Biological Activity of New Oleander Complexes against Bacteria Found in Polluted Water

Abdulsada,

Hassan,

Awad

2023

Indones. J. Chem.

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Natural polymers are often non-toxic, biodegradable, biocompatible, and safe. A novel ligand was synthesized as a natural polymer using chitosan and oleander plant extract [(2R,3S,4R,5S)-5-(acetoxyamino)-4-hydroxy-3,6-dimethoxytetrahydro-2H-pyran-2-yl) methyl (16R)-3-(((2S,4S,5R)-4-methoxy-2,5-dimethyltetrahydro-2H-pyran-2-yl)oxy-10,13,16-trimethyl-17-(5-oxo-2,5-dihydrofuran-3-yl) hexadecahydro-14H-cyclopenta [a] phenanthren-14-yl) phthalate] (Chitosan-Ph-Oleander). This ligand and its complexes with several metals (Cr+3, Mn+2, Fe+3, Ni+2, Cu+2, Zn+2) were characterized using FTIR, UV-visible and 1H-NMR spectroscopy, as well as by molar conductivity, magnetic moment, and TGA analysis. The biological activity for the prepared polymer and its complexes was studied to inhibit the effectiveness of some bacteria found in polluted water taken from hospitals wastewater. The effectiveness of inhibition was tested on Fusarium oxysporum fungus, which causes wilting, rotting and seedling death diseases in various types of plants. The elemental and spectral investigation results showed that all prepared compounds had octahedral geometry. Compared to the free ligand, all metal complexes showed discernible antibacterial activity. The zinc(II) complex, in comparison to other metal complexes, showed higher antibacterial activity against Faecal streptococci bacteria (G+) and Pseudomonas aeruginosa bacteria (G−). In addition, the inhibition rate of the effectiveness of the F. oxysporum fungus reached ~50%.

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“…Following that, we proceeded to enhance the enzyme and chemical structures by decreasing their energies via protonation, employing the default parameters of the MOE-Dock module. Te revised enzyme and chemical structures were subsequently utilized for the subsequent docking analysis [41][42][43][44][45][46][47][48][49].…”

Section: Assay Protocol For the Molecular Docking Studymentioning

confidence: 99%

Development of Thiazolidinone-Based Pyrazine Derivatives: Synthesis, Molecular Docking Simulation, and Bioevaluation for Anti-Alzheimer and Antibacterial Activities

Jehangir,

Khan,

Hussain

et al. 2024

Journal of Chemistry

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It is well recognized that heterocyclic compounds have exceptional biomedical applications, which has led scientists to become increasingly interested in their use in this field in the recent past. It is the aim of this study, using a multistep method based on thiazolidinone derivative synthesis, to synthesize thiazolidinone derivatives derived from pyrazine molecules (1–12). As a result of analyzing 1H-NMR, 13C-NMR, and HREI-MS data, the structures of these derivatives were determined. The minimum inhibitory concentration (MIC) of these drugs was also determined alongside the donepezil (IC50 = 10.10 ± 0.10 µM) to determine their potential as anti-Alzheimer agents. Among the screened derivatives, 1 (IC50 = 4.10 ± 0.20 µM), 2 (IC50 = 2.20 ± 0.20 µM), 4 (IC50 = 2.30 ± 0.20 µM), 5 (IC50 = 5.80 ± 0.30 µM), 6 (IC50 = 6.30 ± 0.20 µM), 8 (IC50 = 5.20 ± 0.10 µM), 9 (IC50 = 5.20 ± 0.40 µM), 10 (IC50 = 8.30 ± 0.40 µM), and 11 (IC50 = 8.10 ± 0.70 µM) showed potent activity. In addition, the synthesized moieties were screened against E. coli to determine whether there were any antimicrobial properties. It was found that most of the compounds were more potent inhibitors of bacterial growth in comparison to streptomycin, the reference drug. There have been several molecular docking experiments conducted to gain a deeper understanding of how these compounds interact with the active sites of enzymes to gain a greater understanding of their functional mechanisms.

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Synthesis, spectroscopic, topological, hirshfeld surface analysis, and anti-covid-19 molecular docking investigation of isopropyl 1-benzoyl-4-(benzoyloxy)-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate

Cited by 40 publications

References 90 publications

Experimental and theoretical exploration of the new stilbazolium-family single crystal grown by the integration of a novel anion for optical limiting and optoelectronic applications

Experimental and theoretical exploration of the new stilbazolium-family single crystal grown by the integration of a novel anion for optical limiting and optoelectronic applications

Synthesis, Characterization and Biological Activity of New Oleander Complexes against Bacteria Found in Polluted Water

Development of Thiazolidinone-Based Pyrazine Derivatives: Synthesis, Molecular Docking Simulation, and Bioevaluation for Anti-Alzheimer and Antibacterial Activities

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