Design, Synthesis, and Antimicrobial Evaluation of Novel 5-Chloropyridine Oxalamide Conjugates as In Vitro and In Silico Inhibitors of E. coli DNA Gyrase and C. albicans Sterol 14α-Demethylase (CYP51)

Russian Journal of Bioorganic Chemistry, Год журнала: 2025, Номер 51(2), С. 827 - 849

Опубликована: Апрель 1, 2025

Язык: Английский

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Synthesis and evaluation of tryptanthrin derivatives as promising anticancer agents: In vitro, in silico, and SAR insights

Journal of Molecular Structure, Год журнала: 2024, Номер 1311, С. 138365 - 138365

Опубликована: Апрель 16, 2024

Язык: Английский

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Structure-based virtual screening against multiple Plasmodium falciparum kinases reveals antimalarial compounds

Molecular Diversity, Год журнала: 2023, Номер unknown

Опубликована: Дек. 21, 2023

Язык: Английский

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Greener and Highly Efficient Synthesis, In Silico ADMET and Molecular Docking Studies of Potent Antimicrobial Thiophene Clubbed Pyrazole‐1,2,3‐Triazole Hybrids

ChemistrySelect, Год журнала: 2024, Номер 9(2)

Опубликована: Янв. 9, 2024

Abstract To achieve environmentally benign synthesis and develop pharmacologically active compounds, a library of novel thiophene‐clubbed pyrazole‐1,2,3‐triazole hybrids was designed successfully synthesized using L‐ascorbic acid as green catalyst ethanol solvent. The reaction carried out microwave ultrasonic irradiation methods to highly efficient route. All title compounds were characterized evaluated for their potential in vitro antimicrobial activity Ciprofloxacin Nystatin standard drugs, which with chloro naphthyl substitutions exhibited excellent antibacterial at concentrations 25 μg/mL methyl methoxy antifungal 100 μg/mL. Additionally, the molecular docking study showed that all examined had binding energies ranging from −9.3 −10.3 kcal/mol, substitution displayed highest energy (−10.3 kcal/mol) on target protein E. coli DNA gyrase subunit B. Furthermore, final moieties silico ADMET prediction examine drug‐likeness profile toxic effects. present revealed this structural information will be helpful future drug design development.

Язык: Английский

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Design, Synthesis, and Evaluation of Quinoline‐1,2,3‐Triazole Hybrids as CYP51 Inhibitors: In Silico Study and In Vitro Antimicrobial Assessment

ChemistrySelect, Год журнала: 2024, Номер 9(36)

Опубликована: Сен. 1, 2024

Abstract Novel Quinoline‐triazole hybrid derivatives ( 9 a – l ) were designed and synthesized via click reaction methodology to develop lead compounds with good antibacterial antifungal potency. Synthetic have been characterized using 1 H NMR, 13 C mass spectrum analysis. In‐vitro activity against two gram‐positive gram‐negative strains in‐vitro three different performed for the compounds. Compounds , d i exhibited potent inhibition S. aureus ranging from MIC=12.5–50 μg/mL, c e f j C. albicans fungal MFC=250–500 μg/mL. Molecular docking study of Sterol 14α‐demethylase (CYP51) protein (PDB ID:5TZ1) tyrosyl‐tRNA synthetase ID: 1JIJ) was understand mechanism action through which these work. In silico studies Hybrid demonstrated strong hydrogen bonding π–π interactions Tyr64, Phe233, Phe228 in line co‐crystals SB‐239629 VT1161 exhibiting favorable that inhibits both bacterial strains.

Язык: Английский

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In-silico Study of Molecular Docking and Dynamics Simulations for N-Substituted Thiazolidinones Derived from (R)-Carvone Targeting PPAR-γ Protein: Synthesis and Characterization

Polycyclic aromatic compounds, Год журнала: 2024, Номер unknown, С. 1 - 26

Опубликована: Окт. 22, 2024

Язык: Английский

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