Design, synthesis and mechanistic study of new 1,2,4-triazole derivatives as antimicrobial agents

Amin, Noha H.; El‐Saadi, Mohammed T.; Ibrahim, A. A.; Abdel‐Rahman, Hamdy M.

doi:10.1016/j.bioorg.2021.104841

Cited by 35 publications

(23 citation statements)

References 38 publications

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“…In various pharmaceutical preparations heterocycles with nitrogen and sulfur are the structural units, encompassing antifungal drugs used for persistent infectivity. Majority of the on hand retailed antifungal drugs viz ., Fluconazole comprise of 1,2,4‐triazole pharmacophore in their rudimentary establishment which confirms the antifungal potential of this heterocyclic moiety [8,9] . Inevitably, 1,2,4‐triazoles have acknowledged enormous consideration during the past two decades as potential antimicrobial agents.…”

Section: Introductionmentioning

confidence: 84%

“…Majority of the on hand retailed antifungal drugs viz., Fluconazole comprise of 1,2,4-triazole pharmacophore in their rudimentary establishment which confirms the antifungal potential of this heterocyclic moiety. [8,9] Inevitably, 1,2,4triazoles have acknowledged enormous consideration during the past two decades as potential antimicrobial agents. Amid them, drugs like fluconazole voriconazole, vorozole, itraconazole, posaconazole, ravuconazole, isavuconazole possess 1,2,4triazole core and are integrated in therapeutically predominant representative obtainable in medical treatment.…”

Section: Introductionmentioning

confidence: 99%

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Green Synthesis of Novel Triazolothiadiazine‐Coumarins Catalyzed by Agro Waste Extract: An Approach towards In‐Silico and In‐Vitro Anti‐Fungal Activity

et al. 2022

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A green, commodious, immensely versatile synthetic route for agro waste extract WELPSA catalyzed cyclocondensation of biologically active triazolothiadiazine‐coumarin hybrid derivatives has been studied. A proficient synthesis offused heterocycles 9 i–wvia dehydrative condensation with cyclization of4‐((4‐amino‐5‐mercapto‐4H‐1,2,4‐triazol‐3‐yl)methyl)‐2‐aryl‐2,4‐dihydro‐3H‐1,2,4‐triazol‐3‐one (5 a‐‐c) and substituted bromoacyl coumarins (8 d‐‐h)has been incorporated in presence of different catalysts including WELPSA, a green catalyst. The in silico docking studies of these previously unknown compounds revealed favorable C score and Chemscore values and the in vitro antifungal assay against three fungal strains showed excellent to good activity.

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Section: Introductionmentioning

confidence: 84%

Section: Introductionmentioning

confidence: 99%

Green Synthesis of Novel Triazolothiadiazine‐Coumarins Catalyzed by Agro Waste Extract: An Approach towards In‐Silico and In‐Vitro Anti‐Fungal Activity

et al. 2022

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“…In recent years, scientists have been interested in the use of small organic molecules, including heterocyclic compounds, as promising therapeutic substances [ 3 , 4 , 5 , 6 , 7 , 8 , 9 ]. Literature data from our review indicate that 1,3,4-thiadiazole derivatives and intermediates in their synthesis, 1,4-disubstituted thiosemicarbazides, are commonly reported as promising antimicrobial agents [ 1 , 10 , 11 , 12 , 13 , 14 , 15 , 16 , 17 , 18 , 19 ].…”

Section: Introductionmentioning

confidence: 99%

Design, Synthesis, Antibacterial Evaluations and In Silico Studies of Novel Thiosemicarbazides and 1,3,4-Thiadiazoles

et al. 2022

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The emergence of drug-resistant bacterial strains continues to be one of the major challenges of medicine. For this reason, the importance of searching for novel structures of antibacterial drugs chemically different from the currently known antibiotics is still of great importance. In this study, we synthesized the thiosemicarbazide and 1,3,4-thiadiazole derivatives and tested them for antibacterial activity. In in vitro tests, we examined the activity of the synthesized substances against Gram-positive and Gram-negative bacteria strains. While all 1,3,4-thiadiazoles tested lacked significant activity, the antimicrobial response of the thiosemicarbazides was moderate and it was also dependent on the type and position of the substituent on the phenyl ring. The highest activity towards all Gram-positive bacteria strains was shown by all three linear compounds containing the trifluoromethylphenyl group in the structure. The MIC (minimum inhibitory concentration) values were in the range of 3.9–250 µg/mL. Additionally, we try to explain the mechanism of the antibacterial activity of the tested compounds using the molecular docking to DNA gyrase and topoisomerase IV, following previous reports on the molecular basis of the activity of thiosemicarbazides. Docking simulations allow the purposing dual mechanism of the antibacterial activity of the synthesized compounds through inhibition of topoisomerase IV DNA gyrase with the moderate prevalence of the topoisomerase pathway.

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“…PSA is also involved in the calculation of percentage absorption (%ABS) as it is inversely proportional to %ABS. 14,15 %ABS = 109 − 0.345 PSA The present study was conducted to investigate the function of some medicinal plants as a powerful inhibitor of COVID-19 major protease.…”

Section: Introductionmentioning

confidence: 99%

Molecular Docking, Molecular Dynamic Simulation and ADME of Some Plant Extracts and their Effects on COVID-19 Patients

2022

TJNPR

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With the spread of media reports about the discovery of "innovative" drugs that could treat people infected with the virus, the World Health Organization rushed to refute such claim on February 6, 2020, stressing that there are no known effective treatments. This opened the door to alternative means of preventing the killer virus. One of these methods is to use medicinal plants with antiviral properties, such as garlic and Nigella sativa. These medicinal herbs have the advantage of containing effective anti-viral compounds. Molecular docking is a method for predicting the preferred binding location of one molecule, known as a ligand, to a second, known as a receptor. 3 Receptors are 3D protein structures that are usually published in the protein data bank. When the 3D structure of the test protein is not available, homology modeling is used instead. Docking is a computational method that has become a popular drug discovery tool, particularly in academic settings, due to its low cost and perceived ease of use. 4,5 The first crucial component of molecular techniques is the searching algorithm, and the second is the scoring function. These two components collaborate to identify the most stable binding conformation between the two partners. The searching algorithm component is in charge of exploring the searching space by making systematic adjustments to the orientation and conformation of the molecule. 6 Many searching algorithms have been developed to look for a more stable compound between the two partners within the conformational space. The scoring function, on the other hand, evaluates or, as the name implies, scores the ligand conformations generated by the search method. The searching function may appear overwhelming at first glance, but it is only the sum of the basic bonding and non-bonding characteristics of the two molecules that comprise the complex.

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Design, synthesis and mechanistic study of new 1,2,4-triazole derivatives as antimicrobial agents

Cited by 35 publications

References 38 publications

Green Synthesis of Novel Triazolothiadiazine‐Coumarins Catalyzed by Agro Waste Extract: An Approach towards In‐Silico and In‐Vitro Anti‐Fungal Activity

Green Synthesis of Novel Triazolothiadiazine‐Coumarins Catalyzed by Agro Waste Extract: An Approach towards In‐Silico and In‐Vitro Anti‐Fungal Activity

Design, Synthesis, Antibacterial Evaluations and In Silico Studies of Novel Thiosemicarbazides and 1,3,4-Thiadiazoles

Molecular Docking, Molecular Dynamic Simulation and ADME of Some Plant Extracts and their Effects on COVID-19 Patients

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