Synthesis, characterization, docking and in vitro evaluation of new pyrazole-carboxylate derivatives as antibacterial, anticancer and anti-inflammatory agents

Molecular docking studies, synthesis and evaluation of novel sulfonamide-containing 6-(aminothiazole) derivatives of flavone as anticancer agents

Abstract A series of novel sulfonamide derivatives of 6-(aminothiazole) flavones have been designed, synthesized and evaluated in MTT cell proliferation assay against three human cell lines, HeLa (Cervical carcinoma), Hep3B (Hepatocytic carcinoma) and MCF-7 (Breast carcinoma). All the compounds were analyzed by spectroscopic methods. Compound 10c IC50 of 21.93 µM is the good inhibitor of MCF-7 cell line. In sulfonamide series 10h with IC50 values 20.32 µM and 17.23 µM against HeLa and HeP3B cell lines is showing activity comparable with methotrexate. Docking results also have supported above observations by indicating that compounds are held in the active pocket by combination of various hydrogen and hydrophobic interactions. Graphical abstractChemical synthesis diagram of 2-Aminothiazole and Flavone hybridization, with IC50 values and molecular docking of compound 10b with proteins.The figure presents a detailed chemical synthesis diagram split into sections. At the top left, the structure of 2-Aminothiazole (pink) and Flavone (blue) are displayed, connected by an arrow indicating their hybridization. Below is a modified Flavone derivative marked with a sulfonamide group (in red). The central section features compound 10h's structure along with its HeLa IC50 = 20.32 µM and Hep3B IC50 = 17.23 µM values. Two molecular docking images illustrate compound 10b interacting with proteins 7L1X and 3QX3, labeled with amino acids and molecular interactions.

Design, Synthesis, In Vitro Cytotoxicity, and Molecular Docking of Novel 2-Thioxoimidazolidin-4-one Derivatives

Comprehensive Investigation of Benzimidazolium Derivatives Through Synthesis, Characterization, Cytotoxicity Activity, Immunocytochemistry, and ADME and Toxicity Analyses

The results indicated that the compounds possess high lipophilicity but show limited bioavailability due to low solubility and none of the compounds were predicted to cross the blood–brain barrier, which limits their potential for direct effects on the central nervous system.

Discovery of a novel 1H-pyrazole-3-amine derivative 6h with potent antitumor activity by targeting tubulin and FLT3.

Results suggested that 6h could be regarded as a promising lead compound against tubulin and FLT3 for further investigation.

Synthesis and In Vitro Anticancer Activity of New Acridone Derivatives: Computational DFT and Molecular Docking Studies

Compound 6a represents a promising lead for the development of novel anticancer agents through hydrogen bonds with Arg1106 and Asn1057, which contribute to its enhanced binding affinity and establishing a correlation between the computational prediction and the experimental observation.

Synthesis and molecular docking of novel pyrazole, pyrimidine, and pyridine derivatives as potent antimicrobial, antibiofilm, and anticancer agents

The development of novel antimicrobial and anticancer agents remains a priority due to rising drug resistance and high systemic toxicity of current treatments. A series of novel pyrazole (2–6), pyrimidine (7–10), and pyridine/oxazinone (11–14) derivatives were synthesized from a chalcone scaffold (1). They were evaluated for antimicrobial, antibiofilm (Pseudomonas aeruginosa), and cytotoxic (HepG2 cells) activities. Molecular docking and qRT-PCR were performed to study their mechanism. Pyrazoles 3–5 and oxazinone 13 showed potent antibacterial activity against S. aureus (MIC = 2–3.12 µg/mL). Compounds 4 and 13 effectively eradicated P. aeruginosa biofilms, achieving a ≥ 5 log10 reduction within 4 h at 0.8 × MIC, driven by disruption of the bacterial respiratory chain. For anticancer activity, compounds 10 and 13 selectively reduced HepG2 cell viability to 35–40% via oxidative stress-mediated apoptosis. Mechanistically, compound 4 reduced gyrB expression in E. coli by approximately 4.6-fold, while molecular docking supported its interaction with the ATP-binding pocket of DNA gyrase. Overall, the functionalized heterocycles, particularly compounds 4 and 13, represent promising dual-acting candidates with potent antibacterial, antibiofilm, and selective anticancer activities.