Synthesis, Crystal Structure and DFT Studies of  8-chloro-3-((3-chlorobenzyl)thio)-[1,2,4]triazolo[4,3-a]pyridine

Mu, Jinxia; Yang, Ming‐Yan; Sun, Zheng; Tan, Cheng‐Xia; Weng, Jian‐Quan; Wu, Hong‐Ke; Liu, Xinghai

doi:10.3390/cryst5040491

Cited by 18 publications

(6 citation statements)

References 25 publications

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“…There are two types of hydrogen bonds: intramolecular and intermolecular hydrogen bonds (see the Supporting Information). The average bond angles, bond lengths of pyrazole ring , acyl urea group , and phenyl ring are normal.…”

Section: Results and Disscussionmentioning

confidence: 96%

Synthesis, Crystal Structure, Antifungal Activity, and Docking Study of Difluoromethyl Pyrazole Derivatives

Zhai

Cai

et al. 2019

Journal of Heterocyclic Chem

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Nine novel difluoromethylpyrazole acyl urea derivatives were synthesized via seven steps conveniently. All the structures were determined by 1H‐NMR, 13C‐NMR, HRMS, and X‐ray diffraction. The in vivo fungicidal activities were determined against Corynespora mazei, Botrytis cinerea, Fusarium oxysporum, and Pseudomonas syringae, respectively. The bioassay results indicated that some of them displayed good control effective (around 50 and 80%) against P. syringae and B. cinerea at 50 mg/L, respectively, which is better than control. It is possible that difluoromethylpyrazole acyl urea derivatives can be a leading compound for the development of new fungicides against the two fungi with further structure optimization. Furthermore, docking model was studied to establish structure–activity relationship of difluoromethylpyrazole acyl urea derivatives.

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Section: Results and Disscussionmentioning

confidence: 96%

Synthesis, Crystal Structure, Antifungal Activity, and Docking Study of Difluoromethyl Pyrazole Derivatives

Zhai

Cai

et al. 2019

Journal of Heterocyclic Chem

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“…The theory of frontier molecular orbital give a detailed importance of HOMO and LUMO energies. They played a vital role in the determination of biological activity and general reactivity of molecular compounds [15][16][17][18][19][20]. The calculated E HOMO for PA-PCT are -5.51eV, -5.69eV, -5.65eV, -5.57eV, -5.69eV, -5.88eV and -5.48eV as well as E LUMO value is -0.24eV for PA, 1.10eV for PA1, -0.96eV for PA2, -0.55eV for PA3, -1.54eV for PA4, -2.69eV for PA5 and -0.23 for PCT.…”

Section: Resultsmentioning

confidence: 99%

Theoretical Investigation on Biological Activity of Phenacetin and Its Derivatives via DFT and Docking Approach

Oyebamiji

Adeleke

2019

CSIJ

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The actions of Phenacetin (N-(4-Ethoxyphenyl) acetamide) on the sensory tracts of the spinal cord has exposed its biological importance. It has been observed to be a non-opioid analgesic. The derivatives of Phenacetin were calculated using quantum chemical calculation and the descriptors (EHOMO, ELUMO, Band gap, LogP, Polar Surface Area (PSA), polarizability, HBA, HBD) that described the anti-pain activity of the studied compounds were obtained. In this work, several derivatives of phenacetin were studied with the use of density functional theory and its inhibiting effect on pain cell line (PDB ID: 5bqh) was observed through docking study. Compounds PA1 and PA5 were studied to inhibit more effectively than phenacetin, paracetamol and other studied derivatives.

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“…According to frontier molecular orbital theory, both the highest occupied molecular orbital energy (E HOMO) ) and the lowest unoccupied molecular orbital energy (E LUMO ) are very important descriptors that affect the bioactivity of molecules [14,15]. The calculated E HOMO and E LUMO values are given in Table 1.…”

Section: Results and Discussion Molecular Descriptorsmentioning

confidence: 99%

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

Oyebamiji

Adeleke

Ajibade

et al. 2019

J. Pure App. Chem. Res.

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Quantum chemical calculations through density functional theory and docking study were carried out on a set of seven hydrazones and S. aureus cell line (4b19) so as to observe their inhibitory abilities of hydrazones. Many parameters which describe the anti-S. aureus were evaluated. All the compounds under study were docked against S. aureus cell line as receptors and the resulting binding energies reflected the extent of their binding affinities. 2,4-dinitrophenylhydrazone of formaldehyde showed the highest binding affinity.

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Synthesis, Crystal Structure and DFT Studies of 8-chloro-3-((3-chlorobenzyl)thio)-[1,2,4]triazolo[4,3-a]pyridine

Cited by 18 publications

References 25 publications

Synthesis, Crystal Structure, Antifungal Activity, and Docking Study of Difluoromethyl Pyrazole Derivatives

Synthesis, Crystal Structure, Antifungal Activity, and Docking Study of Difluoromethyl Pyrazole Derivatives

Theoretical Investigation on Biological Activity of Phenacetin and Its Derivatives via DFT and Docking Approach

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

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