Synthesis, molecular docking and anti-biofilm activity of novel benzo[4,5]imidazo[2,1-a]quinazoline, 4H-chromene, and acridine derivatives as potent anti-candida agents

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: 1331, P. 141520 - 141520

Published: Jan. 22, 2025

Language: Английский

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Design, Synthesis, Antimicrobial Activity, and Molecular Docking of Novel Thiazoles, Pyrazoles, 1,3-Thiazepinones, and 1,2,4-Triazolopyrimidines Derived from Quinoline-Pyrido[2,3-d] Pyrimidinones

Pharmaceuticals, Journal Year: 2024, Volume and Issue: 17(12), P. 1632 - 1632

Published: Dec. 4, 2024

Recently, pyrido[2,3-d] pyrimidine, triazolopyrimidine, thiazolopyrimidine, quinoline, and pyrazole derivatives have gained attention due to their diverse biological activities, including antimicrobial, antioxidant, antitubercular, antitumor, anti-inflammatory, antiviral effects. The synthesis of new heterocyclic compounds 5-quinoline-pyrido[2,3-d] pyrimidinone (1-2, 4, 6-7), 6-quinoline-pyrido[2,3-d]thiazolo[3,2-a]pyrimidinone (3, 5, 8-10), 1,2,4-triazole-6-quinoline-pyrido[2,3-d]thiazolo[3,2-a]pyrimidinone (11-13), pyrido[2,3-d]thiazolo[3,2-a]pyrimidine-ethyl-(pyridine)-9-thiaazabenzo[cd]azulenone (14) was performed with high yields while evaluating antimicrobial activities. A series quinoline-pyrido[2,3-d]thiazolo[3,2-a]pyrimidine were prepared using a modern style advanced technology, resulting in these compounds. Various reagents utilized, specifically tailored the production needs each compound, through reactions that included alkylation, addition, condensation, acylation, formation Schiff bases, intramolecular cyclization. chemical structures determined spectroscopy analyses, IR, NMR, MS, achieving good ranging from 68% 90% under mild conditions regular system. All tested for vitro activity compared standard drugs, cefotaxime sodium nystatin. results showed 10 14 exhibited excellent activity, minimum inhibitory concentration (MIC) 1 5 µmol/mL, which had MIC values 3 µmol/mL. Furthermore, molecular docking studies conducted explore interactions specific target proteins. findings revealed displayed significant binding energies, ΔG -7.20 -11.70 kcal/mol, indicating effective active sites protein receptors. SAR study confirmed relationship between Molecular demonstrated 10, 11, 12, 13, energy, effectively interacting This consistent finding supports compounds' practical theoretical align regarding activity.

Language: Английский

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Synthesis, biological evaluation, molecular docking analyses, and ADMET study of azo derivatives containing 1-naphthol against MβL-producing s. Maltophilia

Results in Chemistry, Journal Year: 2024, Volume and Issue: unknown, P. 101864 - 101864

Published: Oct. 1, 2024

Language: Английский

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Investigation of New Biologically Active Benzo[4,5]imidazo[1,2‐a]pyrimidine Derivatives as Broad‐Spectrum Antimicrobial Agents: Synthesis, Anti‐Biofilm, ROS and in Silico Studies

Drug Development Research, Journal Year: 2025, Volume and Issue: 86(3)

Published: May 1, 2025

ABSTRACT A new series of biologically active benzo[4,5]imidazo[1,2‐ a ]pyrimidine derivatives containing different substitutions such as thiophene, pyridine, pyrrole, and 3,4‐dimethoxyphenyl at carbon 2 and, phenyl‐pyrrolidinyl, ‐morpholinyl, ‐piperidinyl 4 were synthesized. The treatment chalcone 5‐16 with 2‐aminobenzimidazole in DMF drops TEA afforded the targeted ( 18‐29 ) good to excellent yields. These compounds tested evaluate their antimicrobial activity against microbial pathogens Aspergillus niger, Candida albicans, Staphylococcus aureus Salmonella typhimurium . Potently 19 23 contributed broad‐spectrum inhibition process all lower MIC values ranging between 10 60 µg/mL. Furthermore, efficiency potent inhibit biofilm formation was moderately detected by 18 , This study investigated potential synthesized through experimental computational approaches. Compounds 25 28 demonstrated strong binding affinities target proteins (1AD4, 2SIL, 4ZA5, 5TZ1), suggesting ability key enzymes via diverse molecular interactions. Computational ADMET profiling confirmed compliance Lipinski's rules, indicating favorable drug‐like properties. Molecular dynamics simulations further validated stability complexes formed stable RMSD (0.17–0.45 nm), low RMSF fluctuations (0.10–0.7 consistent structural compactness (Rg: 1.45–1.75 nm). Solvent exposure (SASA: 120–220 nm²) varied across complexes. results highlight compounds’ promising candidates for drug development, warranting preclinical exploration.

Language: Английский

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Synthesis of new pyrazoles, thiadiazoles, and trizolotriazines compounds that act as an antibacterial agents using C-ethoxycarbonylhydrazonoyl chloride precursor: Molecular docking simulation and in silico ADMET prediction studies

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 140187 - 140187

Published: Oct. 1, 2024

Language: Английский

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