Synthesis, spectral characterization of pyrazole derived Schiff base analogs: molecular dynamic simulation, antibacterial and DNA binding studies

Sultana, Razia; Ali, Asghar; Twala, Charmy; Mehandi, Rabiya; Rana, Manish; Yameen, Daraksha; Abid, Mohammad; Uddin, Rahis

doi:10.1080/07391102.2023.2179541

Cited by 8 publications

(3 citation statements)

References 71 publications

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“…On the other hand, an FIC index exceeding 4 denoted antagonism, signifying an unfavorable interaction. The interaction was classified as indifferent when the FIC index fell between 0.5 and 4 [29,30] …”

Section: Methodsmentioning

confidence: 99%

Synthesis of 1,2,4‐Oxadiazole‐sulfonamide Conjugates and Their Synergistic Effect with Ampicillin as Antimicrobial Agents

Habib,

Ali,

Irfan

et al. 2023

ChemistrySelect

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In this investigation, we synthesized substituted 1,2,4‐oxadiazole‐sulfonamide conjugates (8 a–8 l) through a multistep synthetic approach. These compounds were then evaluated against six bacterial strains, consisting of three Gram‐positive and three Gram‐negative strains. Among them, compound 8 d displayed notable inhibitory activity, with minimum inhibitory concentration (MIC) values of 64 μg/mL observed against the Gram‐positive bacteria Staphylococcus aureus and Enterococcus faecalis. Notably, in the disk diffusion assay, compound 8 d exhibited the most substantial zone of inhibition (ZOI) against Escherichia coli and S. aureus, with respective ZOI measurements of 14 mm and 15 mm, both at a concentration of 2MIC. Additionally, supplementary investigations, including the Fractional Inhibitory Concentration Index (FICI) provided further support for the inhibitory potential of 8 d against the standard bacterial strains. When combined with Ampicillin (Amp), it demonstrated a synergistic effect, significantly augmenting its antibacterial activity against Klebsiella pneumoniae, Pseudomonas aeruginosa, and Enterococcus faecalis. Importantly, it exhibited no toxicity toward human red blood cells (hRBC). Furthermore, The Absorption, Distribution, Metabolism, and Excretion (ADME) profile of 8 d indicated its favorable drug‐like characteristics.

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Section: Methodsmentioning

confidence: 99%

Synthesis of 1,2,4‐Oxadiazole‐sulfonamide Conjugates and Their Synergistic Effect with Ampicillin as Antimicrobial Agents

Habib,

Ali,

Irfan

et al. 2023

ChemistrySelect

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show abstract

“…According to the work of Nosipho Cele et al [61], with a slight modification, 500 µL of varying concentrations (18,35,70,141,282, and 565 µM) of the compounds (500 µL) in DMSO was added to 100 µL of phosphate buffer (pH = 7.3) and 100 µL of 1% potassium ferricyanide [K 3 Fe(CN) 6 ]. The mixture was incubated at 50 • C for 20 min, followed by acidification with 100 µL trichloroacetic acid TCA (10%).…”

Section: Ferric Reducing Antioxidant Power (Frap)mentioning

confidence: 99%

“…They are active molecules in medicinal chemistry because they are easy to synthesize, and their chemical structures can be modified at multiple sites. These compounds exhibit a variety of cytoprotective and modulatory functions, which lead to several therapeutic activities such as anticancer effects [31,32], antimicrobial properties [33][34][35], antifungal agents [36,37], and various other functions [38][39][40].…”

Section: Introductionmentioning

confidence: 99%

Design, Synthesis, Molecular Modeling and Biological Evaluation of Novel Pyrazole Benzimidazolone Derivatives as Potent Antioxidants

Adardour,

Ait Lahcen,

Oubahmane

et al. 2023

Pharmaceuticals

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In the present study, we used benzimidazolone as a starting material to efficiently synthesize several hybrid compounds of pyrazole benzimidazolone derivatives by the 1,3-dipolar cycloaddition reaction. These compounds were obtained in average yields and were characterized by NMR (1H and 13C) and HRMS analysis. The antioxidant activity of the synthesized compounds 5(a–c) and 6(a–c) was evaluated using in vitro reduction assays, including ferric reducing antioxidant power (FRAP) and total antioxidant capacity (TAC). The results indicated that products 5c, 6b, and 6c exhibit higher antioxidant activity compared to the reference compounds and showed a remarkable ability to effectively remove the radical at IC50 (14.00 ± 0.14, 12.47± 0.02, and 12.82 ± 0.10 µM, respectively) under the TAC assessment. Conversely, compound 6c showed excellent activity at IC50 (68.97 ± 0.26 µM) in the FRAP assay. We carried out molecular docking and dynamics simulations to investigate the binding mode and stability of 5c, 6b, and 6c in the active site of human Peroxiredoxin 5. An ADMET study was conducted to determine the drug properties of the synthesized compounds.

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Pd-catalyzed synthesis, characterization, and biological evaluations of pyrazole derivatives: DFT, molecular modelling and antioxidant studies

Mehandi,

Twala,

Ali

et al. 2024

Journal of Organometallic Chemistry

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Synthesis, spectral characterization of pyrazole derived Schiff base analogs: molecular dynamic simulation, antibacterial and DNA binding studies

Cited by 8 publications

References 71 publications

Synthesis of 1,2,4‐Oxadiazole‐sulfonamide Conjugates and Their Synergistic Effect with Ampicillin as Antimicrobial Agents

Synthesis of 1,2,4‐Oxadiazole‐sulfonamide Conjugates and Their Synergistic Effect with Ampicillin as Antimicrobial Agents

Design, Synthesis, Molecular Modeling and Biological Evaluation of Novel Pyrazole Benzimidazolone Derivatives as Potent Antioxidants

Pd-catalyzed synthesis, characterization, and biological evaluations of pyrazole derivatives: DFT, molecular modelling and antioxidant studies

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