Synthesis, antibacterial activity, in silico ADMET prediction, docking, and molecular dynamics studies of substituted phenyl and furan ring containing thiazole Schiff base derivatives

PLoS ONE, Год журнала: 2025, Номер 20(3), С. e0318999 - e0318999

Опубликована: Март 10, 2025

This study synthesized eighteen phenyl and furan rings containing thiazole Schiff base derivatives 2(a–r) in five series, spectral analyses confirmed their structures. The vitro antibacterial activities of the analogs against two gram-positive gram-negative bacteria were evaluated by disk diffusion technique. Compounds ( 2d ) 2n produced prominently high zone inhibition with 48.3 ± 0.6 mm 45.3 B. subtilis , respectively, compared to standard ceftriaxone (20.0 1.0 mm). However, potency compounds ring was more notable than that ring-containing derivatives. Molecular docking dynamic performed based on wet lab outcomes ), where both remained binding site receptors during whole simulation time RMSD RMSF values below 2 nm. In silico ADMET prediction studies validated oral bioavailability. A detailed quantitative structure-activity relationship is required predict structural modification bioactivity MD understand therapeutic potential pharmacokinetics.

Язык: Английский

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Preparation, Spectral Characterization and Antioxidant Activities of Aminothiophene‐Containing Schiff Base and Co(II) and Pd(II) Complexes

Journal of Biochemical and Molecular Toxicology, Год журнала: 2025, Номер 39(3)

Опубликована: Март 1, 2025

ABSTRACT This research focused on synthesizing a Schiff base (L) and its Co(II) Pd(II) complexes under appropriate conditions to contribute enhancing antioxidant activity. The ligand was synthesized by reacting methyl 2‐amino‐4‐ethyl‐5‐methylthiophene‐3‐carboxylate with 5‐bromo‐2‐hydroxybenzaldehyde. Various analytical techniques were employed characterize the resulting complexes, including microanalysis, 1 H 13 C NMR spectroscopy, FTIR, electronic spectra, mass spectrometry, magnetic susceptibility, molar conductance, thermo‐gravimetric analysis. Electronic spectra moment values used confirm geometric structures of compounds. Thermo‐gravimetric analyses (TGA‐DTA) conducted evaluate thermal stability complexes. complex found have square planar structure, while tetrahedral structure suggested for complex. results from elemental analysis consistent both metal showing good agreement between calculated experimental values. in vitro activities newly compounds examined using different methods. Experiment exhibited that had better than According ABTS results, (IC50:1.25) showed similar activity standards. In contrast, CUPRAC revealed (7.55 µg TE/mL) indicate has strong potential as effective antioxidants, making them valuable food medicine applications.

Язык: Английский

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Design of Novel Thiazole‐based Schiff Analogs as α‐Amylase Inhibitors Using 3D‐QSAR, ADME‐Tox, Molecular Docking, Molecular Dynamics, Biological Efficacy, and Retrosynthesis

ChemistrySelect, Год журнала: 2024, Номер 9(47)

Опубликована: Дек. 1, 2024

Abstract This study enabled us to develop new analogs of the Schiff thiazole base with high inhibitory activity against α‐amylase enzyme as effective anti‐diabetic drug candidates. To this end, we used virtual screening methods such 3D‐QSAR, molecular docking, ADMET properties, dynamics simulation, biological efficacy, and retrosynthesis on selected derivatives. The results 3D‐QSAR modeling showed that CoMSIA_DH model has excellent predictive ability (Q 2 = 0.71, R train 0.978, test 0.987, SEE 0.072). Using template (17), designed three ligands activities enzyme. predictions for molecules met Lipinski's rule pharmacokinetic profiles. Ligands were anchored in α‐amylase's active site, showing good binding affinities. docking stability receptor confirmed through simulations. CaverDock program was utilized identify tunnels which are most likely migrate from site surface, thereby determining efficacy target compounds. found compound B1 be effective, using retrosynthesis, a pathway synthesis these therapeutic prospects identified.

Язык: Английский

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Synthesis and Characterization of Novel 1,2,4-Triazole-3-thione Schiff bases compounds Containing Tetrahydrocarbazole Moiety

Journal of Molecular Structure, Год журнала: 2024, Номер 1322, С. 140616 - 140616

Опубликована: Ноя. 5, 2024

Язык: Английский

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