Discovery a novel of thiazolo[3,2-a]pyridine and pyrazolo[3,4-d]thiazole derivatives as DNA gyrase inhibitors; design, synthesis, antimicrobial activity, and some in-silico ADMET with molecular docking study

Mohamed, Hazem Ali; Ammar, Yousry A.; Elhagali, Gameel A. M.; Eyada, H. A.; Aboul-Magd, Dina S.

doi:10.1016/j.molstruc.2023.135671

Journal of Molecular Structure

2023

DOI: 10.1016/j.molstruc.2023.135671

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Discovery a novel of thiazolo[3,2-a]pyridine and pyrazolo[3,4-d]thiazole derivatives as DNA gyrase inhibitors; design, synthesis, antimicrobial activity, and some in-silico ADMET with molecular docking study

Hazem Ali Mohamed

Yousry A. Ammar

Gameel A. M. Elhagali

et al.

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Cited by 14 publications

References 51 publications

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Photocatalytic activity of co‐doped NPs based on ZnO as a new class of anti‐microbial agents: Synthesis, characterization, kinetics, isotherm, and in silico molecular docking simulation

Basseem,

Emam,

Kamal

et al. 2023

Applied Organom Chemis

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This work effectively synthesized pure ZnO (PZ) and the co‐doped ZnO as Sm‐La CDZ NPs, La‐Sr CDZ NPs, and Sm‐Sr CDZ NPs using a hydrothermal technique. To characterize synthetic nanomaterials used, several techniques, including X‐ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), Raman spectra, ultraviolet and visible (UV/Vis), photoluminescence (PL), scanning electron microscopy (SEM), and graphs by energy dispersive X‐ray spectroscopy (XPS), Zeta potential, point of (pHpzc), and specific surface areas. Furthermore, the XRD, SEM, and TEM confirmed the hexagonal crystalline structure. However, XPS and EDX showed that Sm3+, La3+, and Sr2+ ions integrated into the ZnO lattice. The UV‐estimated band gaps increased in the co‐doped ZnO; BET surface areas declined. The Zeta potential proved the positivity surface charge of nanomaterials. Consequently, they utilized it to investigate the breakdown of reactive red 43 (RR43). The degradation percentages for PZ, Sm‐La CDZ NPs, La‐Sr CDZ NPs, and Sm‐Sr CDZ NPs were 72.88%, 82.63%, 87.08%, and 91.31%, respectively. According to the results, the Sm‐Sr CDZ NPs exhibit high photocatalytic activity. In addition, the pseudo‐first‐order kinetic model and Langmuir model were a better fit. The photocatalytic nanomaterials were also recyclable, which added to their stability. The prepared nanoparticles were evaluated against four bacterial strains and two fungal pathogenic, and the result exhibited a broad spectrum against tested strains. The co‐doped NPs revealed MIC values ranging between1.95 and 62.5 μg/mL and MBC values of (31.3–250 μg/mL) compared with PZ (MIC = 7.81–62.5 μg/mL and MBC = 31.3–250 μg/mL) against bacterial strains. Surprisingly, most of these NPs expressed bacteriocidal and fungicidal potential. In silico molecular docking simulation suggested that the antibacterial activity may be related to the inhibition of DNA gyrase, cell wall synthesis (Upps and Fos A), and biofilm activity (PqsR).

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Photocatalytic activity of co‐doped NPs based on ZnO as a new class of anti‐microbial agents: Synthesis, characterization, kinetics, isotherm, and in silico molecular docking simulation

Basseem,

Emam,

Kamal

et al. 2023

Applied Organom Chemis

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Explore new quinoxaline pharmacophore tethered sulfonamide fragments as in vitro α‐glucosidase, α‐amylase, and acetylcholinesterase inhibitors with ADMET and molecular modeling simulation

Ragab,

Salem,

Ammar

et al. 2024

Drug Development Research

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A new series of quinoxaline‐sulfonamide derivatives 3–12 were synthesized using fragment‐based drug design by reaction of quinoxaline sulfonyl chloride (QSC) with different amines and hydrazines. The quinoxaline‐sulfonamide derivatives were evaluated for antidiabetic and anti‐Alzheimer's potential against α‐glucosidase, α‐amylase, and acetylcholinesterase enzymes. These derivatives showed good to moderate potency against α‐amylase and α‐glucosidase with inhibitory percentages between 24.34 ± 0.01%–63.09 ± 0.02% and 28.95 ± 0.04%–75.36 ± 0.01%, respectively. Surprisingly, bis‐sulfonamide quinoxaline derivative 4 revealed the most potent activity with inhibitory percentages of 75.36 ± 0.01% and 63.09 ± 0.02% against α‐glucosidase and α‐amylase compared to acarbose (IP = 57.79 ± 0.01% and 67.33 ± 0.01%), respectively. Moreover, the quinoxaline derivative 3 exhibited potency as α‐glucosidase and α‐amylase inhibitory with a minute decline from compound 4 and acarbose with inhibitory percentages of 44.93 ± 0.01% and 38.95 ± 0.01%. Additionally, in vitro acetylcholinesterase inhibitory activity for designed derivatives exhibited weak to moderate activity. Still, sulfonamide‐quinoxaline derivative 3 emerged as the most active member with inhibitory percentage of 41.92 ± 0.02% compared with donepezil (IP = 67.27 ± 0.60%). The DFT calculations, docking simulation, target prediction, and ADMET analysis were performed and discussed in detail.

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Approaches to the synthesis of thiazolo[3,2-a]pyridines (microreview)

Chaban,

Lelyukh,

Chaban

et al. 2024

Chem Heterocycl Comp

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Discovery a novel of thiazolo[3,2-a]pyridine and pyrazolo[3,4-d]thiazole derivatives as DNA gyrase inhibitors; design, synthesis, antimicrobial activity, and some in-silico ADMET with molecular docking study

Cited by 14 publications

References 51 publications

Photocatalytic activity of co‐doped NPs based on ZnO as a new class of anti‐microbial agents: Synthesis, characterization, kinetics, isotherm, and in silico molecular docking simulation

Photocatalytic activity of co‐doped NPs based on ZnO as a new class of anti‐microbial agents: Synthesis, characterization, kinetics, isotherm, and in silico molecular docking simulation

Explore new quinoxaline pharmacophore tethered sulfonamide fragments as in vitro α‐glucosidase, α‐amylase, and acetylcholinesterase inhibitors with ADMET and molecular modeling simulation

Approaches to the synthesis of thiazolo[3,2-a]pyridines (microreview)

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