New Potent 5α- Reductase and Aromatase Inhibitors Derived from 1,2,3-Triazole Derivative

El-Naggar, Mohamed; El-All, Amira S. Abd; El‐Naem, Shweekar I.; Abdalla, Mohamed M.; Rashdan, Huda R. M.

doi:10.3390/molecules25030672

Cited by 26 publications

(21 citation statements)

References 26 publications

(29 reference statements)

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“…These results accord with the results of El Nahrawy et al [ 19 ]. In other words, to develop several pharmaceutical coatings expressing anti-HIV, antitumor, and antimicrobial actions, the 1,2,3-triazole dependent heterocycles are well manipulated [ 13 , 20 , 21 , 22 , 23 ].…”

Section: Resultsmentioning

confidence: 99%

Antibacterial Activities and Molecular Docking of Novel Sulfone Biscompound Containing Bioactive 1,2,3-Triazole Moiety

et al. 2021

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In this study, a new synthetic 1,2,3-triazole-containing disulfone compound was derived from dapsone. Its chemical structure was confirmed using microchemical and analytical data, and it was tested for its in vitro antibacterial potential. Six different pathogenic bacteria were selected. MICs values and ATP levels were determined. Further, toxicity performance was measured using MicroTox Analyzer. In addition, a molecular docking study was performed against two vital enzymes: DNA gyrase and Dihydropteroate synthase. The results of antibacterial abilities showed that the studied synthetic compound had a strong bactericidal effect against all tested bacterial strains, as Gram-negative species were more susceptible to the compound than Gram-positive species. Toxicity results showed that the compound is biocompatible and safe without toxic impact. The molecular docking of the compound showed interactions within the pocket of two enzymes, which are able to stabilize the compound and reveal its antimicrobial activity. Hence, from these results, this study recommends that the established compound could be an outstanding candidate for fighting a broad spectrum of pathogenic bacterial strains, and it might therefore be used for biomedical and pharmaceutical applications.

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Section: Resultsmentioning

confidence: 99%

Antibacterial Activities and Molecular Docking of Novel Sulfone Biscompound Containing Bioactive 1,2,3-Triazole Moiety

et al. 2021

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“…Vaccines 2021, 9, x FOR PEER REVIEW 2 of 21 obtain the best chemotherapeutic results, especially for SBs incorporating a heterocyclic ring [8][9][10]. Due to their broad varying pharmacological activities, it was desirable to find efficient and effective synthesis methods, with continuing interest in organic synthesis.…”

Section: Resultsmentioning

confidence: 99%

“…After the discovery of Schiff bases [ 7 ], millions of chemical structural variations were investigated. They were designed and developed to obtain the best chemotherapeutic results, especially for SBs incorporating a heterocyclic ring [ 8 , 9 , 10 ]. Due to their broad varying pharmacological activities, it was desirable to find efficient and effective synthesis methods, with continuing interest in organic synthesis.…”

Section: Introductionmentioning

confidence: 99%

New 1,2,3-Triazole Scaffold Schiff Bases as Potential Anti-COVID-19: Design, Synthesis, DFT-Molecular Docking, and Cytotoxicity Aspects

et al. 2021

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Schiff bases encompassing a 1,2,3-triazole motif were synthesized using an efficient multi-step synthesis. The formations of targeted Schiff base ligands were confirmed by different spectroscopic techniques (FT-IR, 1H NMR, 13C NMR, and CHN analysis). The spectral data analysis revealed that the newly designed hydrazones exist as a mixture of trans-E and cis-E diastereomers. Densityfunctional theory calculations (DFT) for the Schiff bases showed that the trans-trans form has the lowest energy structure with maximum stability compared to the other possible geometrical isomers that could be present due to the orientation of the amidic NH–C=O group. The energy differences between the trans-trans on one side and syn-syn and syn-trans isomers on the other side were 9.26 and 5.56 kcal/mol, respectively. A quantitative structure-activity relationship investigation was also performed in terms of density functional theory. The binding affinities of the newly synthesized bases are, maybe, attributed to the presence of hydrogen bonds together with many hydrophobic interactions between the ligands and the active amino acid residue of the receptor. The superposition of the inhibitor N3 and an example ligand into the binding pocket of 7BQY is also presented. Further interesting comparative docking analyses were performed. Quantitative structure-activity relationship calculations are presented, illustrating possible inhibitory activity. Further computer-aided cytotoxicity analysis by Drug2Way and PASS online software was carried out for Schiff base ligands against various cancer cell lines. Overall, the results of this study suggest that these Schiff base derivatives may be considered for further investigation as possible therapeutic agents for COVID-19.

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“…In the scope of our program, we are aiming to synthesize biologically active compounds from available inexpensive starting materials [ 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 , 10 , 11 , 12 , 13 , 14 , 15 , 16 ]. Functionalized thiazoles have gained much attention owing to their biological importance [ 17 , 18 ] such as anti-Trypanosoma cruzi agent [ 19 ], human adenosine A3 receptor antagonists [ 20 ], antiviral [ 21 ], HIV-protease inhibitory agents [ 22 ], antimicrobial [ 23 ], cytotoxic and anticancer agents [ 24 , 25 ].…”

Section: Introductionmentioning

confidence: 99%

Synthesis, Molecular Docking Studies and In Silico ADMET Screening of New Heterocycles Linked Thiazole Conjugates as Potent Anti-Hepatic Cancer Agents

2021

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Thiazoles are important scaffolds in organic chemistry. Biosynthesis of thiazoles is considered to be an excellent target for the design of novel classes of therapeutic agents. In this study, a new series of 2-ethylidenehydrazono-5-arylazothiazoles 5a–d and 2-ethylidenehydrazono-5-arylazo- thiazolones 8a–d were synthesized via the cyclocondensation reaction of the appropriate hydrazonyl halides 4a–d and 7a–d with ethylidene thiosemicarbazide 3, respectively. Furthermore, the thiosemicarbazide derivative 3 was reacted with different bromoacetyl compounds 10–12 to afford the respective thiazole derivatives 13–15. Chemical composition of the novel derivatives was established on bases of their spectral data (FTIR, 1H-NMR, 13C-NMR and mass spectrometry) and microanalytical data. The newly synthesized derivatives were screened for their in vitro anti-hepatic cancer potency using an MTT assay. Moreover, an in silico technique was used to assess the interaction modes of the compounds with the active site of Rho6 protein. The docking studies of the target Rho6 with the newly synthesized fourteen compounds showed good docking scores with acceptable binding interactions. The presented results revealed that the newly synthesized compounds exhibited promising inhibition activity against hepatic cancer cell lines (HepG2).

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New Potent 5α- Reductase and Aromatase Inhibitors Derived from 1,2,3-Triazole Derivative

Cited by 26 publications

References 26 publications

Antibacterial Activities and Molecular Docking of Novel Sulfone Biscompound Containing Bioactive 1,2,3-Triazole Moiety

Antibacterial Activities and Molecular Docking of Novel Sulfone Biscompound Containing Bioactive 1,2,3-Triazole Moiety

New 1,2,3-Triazole Scaffold Schiff Bases as Potential Anti-COVID-19: Design, Synthesis, DFT-Molecular Docking, and Cytotoxicity Aspects

Synthesis, Molecular Docking Studies and In Silico ADMET Screening of New Heterocycles Linked Thiazole Conjugates as Potent Anti-Hepatic Cancer Agents

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