Synthesis, biological activity and molecular modeling of a new series of condensed 1,2,4-triazoles

Bakri, Youness El; Marmouzi, Ilias; Jemli, Meryem El; Anouar, El Hassane; Karthikeyan, S.; Harmaoui, A.; Faouzi, My El Abbes; Mague, Joel T.; Essassi, El Mokhtar

doi:10.1016/j.bioorg.2019.103193

Cited by 26 publications

(9 citation statements)

References 32 publications

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“…anticonvulsant [6], antidepressant [7], antiviral [8], anti-inflammatory [9], antinociceptive [10], antidiabetic and antioxidant [11], anticancer [12] agents. In addition, the structure of 1,2,4-triazole is resistant to metabolic transformations and is able to participate in the formation of intermolecular chemical bonds [13].…”

Section: Introductionmentioning

confidence: 99%

Synthesis, Properties and Biological Potential Some Condensed Derivatives 1,2,4-Triazole

Gotsulya

Brytanova

2022

Ankara Universitesi Eczacilik Fakultesi Dergisi

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Objective:The aim of the work was to develop effective methods for the synthesis of biologically active heterocyclic systems containing pyrrole, indole and 1,2,4-triazole. In this study, firstly fourteen [1,2,4]triazolo [3,4-b][1,3,4]thiadiazoles compounds requiring for this study were synthesized.Material and Method: Chemical structures of synthesized compounds were characterized with elemental analysis, 1 H NMR, LC-MS techniques. The biological potential of the synthesized substances was estimated by the molecular docking method.Result and Discussion: An optimal method for the synthesis of [1,2,4]triazolo [3,4-b][1,3,4]thiadiazoles has been developed. In molecular modeling studies, the compounds were found to be similar to known drugs in some respects. Besides, the interaction of each molecule in the active site of the crystal structures of cyclooxygenase-1, lanosterol 14-α-demethylase, kinases of anaplastic lymphoma were considered as in silico.

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Section: Introductionmentioning

confidence: 99%

Synthesis, Properties and Biological Potential Some Condensed Derivatives 1,2,4-Triazole

Gotsulya

Brytanova

2022

Ankara Universitesi Eczacilik Fakultesi Dergisi

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“…(Calderone et al, 2008;Kim et al, 2010;Giffin et al, 2008;Wang et al, 2005). As a continuation of our research on the synthesis, functionalization, physico-chemical and biological properties of triazole ISSN 2056-9890 derivatives (El Bakri et al, 2018, 2019a, we report herein on the crystal structure, DFT calculations and Hirshfeld surface analysis of ethyl (2S,3R)-3-(3-amino-1H-1,2,4-triazol-1-yl)-2-hydroxy-3-phenylpropanoate (1).…”

Section: Chemical Contextmentioning

confidence: 94%

Crystal structure, computational study and Hirshfeld surface analysis of ethyl (2S,3R)-3-(3-amino-1H-1,2,4-triazol-1-yl)-2-hydroxy-3-phenylpropanoate

Ali

Bakri²,

Lai

et al. 2019

Acta Cryst E

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“…In continuation of our studies on functionalized heterocycles and our previous works on 1,5‐benzodiazepine derivatives, we report the synthesis, crystal structure and Hirshfeld surface analysis of 4‐phenyl‐decahydro‐1H‐1,5‐benzodiazepin‐2‐one ( 1 ) obtained by hydrogenation of 4‐phenyl‐5a,6,7,8,9,9a‐hexahydro‐1H‐1,5‐benzodiazepin‐2(5H)‐one in the presence of palladium on activated charcoal in anhydrous ethanol. (Scheme ).…”

Section: Introductionmentioning

confidence: 89%

Synthesis, Crystal Structure and Computational Investigation of New 4‐Phenyl‐decahydro‐1H‐1,5‐benzodiazepin‐2‐one as Potent Inhibitor of Mu‐opioid Receptor

Garadi¹,

Bakri

Lai

et al. 2020

ChemistrySelect

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A novel benzodiazepine derivative was prepared and characterized by elemental analysis, FT-IR, NMR ( 1 H and 13 C) and HR-MS methods. Its crystal structure was also investigated by single crystal X-ray diffraction. In the title compound, the fused 6-and 7-membered rings adopt chair and "twist boat" conformations, respectively. In the crystal, the molecules form inversion dimers through N-H⋅⋅⋅O hydrogen bonds and pack with no unusually short intermolecular contacts, which is in agreement with the results of the Hirshfeld surface analysis.The Hirshfeld surface analysis showed that the H⋅⋅⋅H contact was the most important interaction for the studied compound. Based on the DFTÀ B3LYP study, the studied compound owned a little different geometry in the gas phase concerning the solid phase. The molecular docking was performed between the title compound and a mu-opioid receptor. Molecular dynamics studies were also carried up to 50 ns to understand the stability for the title compound complex with the mu-opioid receptor.[a] Dr.

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Synthesis, biological activity and molecular modeling of a new series of condensed 1,2,4-triazoles

Cited by 26 publications

References 32 publications

Synthesis, Properties and Biological Potential Some Condensed Derivatives 1,2,4-Triazole

Synthesis, Properties and Biological Potential Some Condensed Derivatives 1,2,4-Triazole

Crystal structure, computational study and Hirshfeld surface analysis of ethyl (2S,3R)-3-(3-amino-1H-1,2,4-triazol-1-yl)-2-hydroxy-3-phenylpropanoate

Synthesis, Crystal Structure and Computational Investigation of New 4‐Phenyl‐decahydro‐1H‐1,5‐benzodiazepin‐2‐one as Potent Inhibitor of Mu‐opioid Receptor

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