In this approach, novel pyrimidine-2-sulfonamide derivatives based on the 2H-chromen-2-one moiety were synthesized and evaluated as anticancer and antibacterial agents. Molecular docking studies have been conducted to investigate the interactions of these compounds with human estrogen receptor alpha (ERα) and 4CDK2/Cyclin proteins. The studies have shown that these derivatives can bind to (ERα and 4CDK2/Cyclin) proteins with high affinity, suggesting that they may have potential as anti-cancer agents. The cytotoxicity of these compounds was investigated in vitro against MCF-7 and HCT-116 cancer cell lines, with encouraging results being obtained for some of the tested derivatives. In addition, antibacterial studies revealed that some of the synthesized derivatives exhibited effectiveness against tested microorganisms compared to the well-established antibacterial drug Ciprofloxacin. Further, molecular interaction studies revealed that the synthesized molecules have a significant binding affinity toward human estrogen receptor Alpha and CDK2/cyclin A proteins.

Novel N- , N,S- and N,O- substituted naphthoquinone compounds were prepared by the reactions of 2,3-dichloro-1,4-naphthoquinone (1) and the corresponding nucleophiles in the presence of chloroform and triethylamine or ethanol solution of Na2CO3. The structures of the novel naphthoquinone compounds were characterized by micro analysis, FT-IR, 1H NMR, 13C NMR, MS and cyclic voltammetry.

In recent years, novel strategies to control insects have been based on protease inhibitors (PIs). In this regard, molecular docking and molecular dynamics simulations have been extensively used to investigate insect gut proteases and the interactions of PIs for the development of resistance against insects. We, herein, report an in silico study of (disodium 5′-inosinate and petunidin 3-glucoside), (calcium 5′-guanylate and chlorogenic acid), chlorogenic acid alone, (kaempferol-3,7-di-O-glucoside with hyperoside and delphinidin 3-glucoside), and (myricetin 3′-glucoside and hyperoside) as potential inhibitors of acetylcholinesterase receptors, actin, α-tubulin, arginine kinase, and histone receptor III subtypes, respectively. The study demonstrated that the inhibitors are capable of forming stable complexes with the corresponding proteins while also showing great potential for inhibitory activity in the proposed protein-inhibitor combinations.

To identify novel antimicrobial candidates, a class of novel derivatives of pyrimidine and chalcone were synthesized and their biological activities were determined by in vitro and in silico analyses. Chalcone and pyrimidine derivatives were synthesized in a wet lab using various chemical reactions. Chalcones were prepared by reacting 4-hydroxy-3-nitro acetophenone with substituted benzaldehydes in a basic medium. Pyrimidine was synthesized in the presence of ethanol by reacting chalcones with thiourea and urea in basic medium. The Structures of the compounds were confirmed by (FTIR, ¹HNMR, ¹³CNMR and Mass spectroscopy). In vitro and in silico assessments were conducted to verify the antibacterial activity of the synthesized compounds by analyzing the inhibition zones and molecular docking interactions against DNA gyrase in S. aureus and Escherichia coli. Upon analyzing the results of in vitro analysis, it was observed that compounds II_a, II_b, II_c, II_d, II_e, III_b, III_f, and IV_f inhibited the growth of both bacteria, indicating that these compounds might be potent against bacterial activity. To further confirm the inhibitory effect of the derived compounds, molecular docking was performed against the proteins of Escherichia coli and Staphylococcus species to explore their probable binding conformations. As a result, the high affinity of these compounds, as indicated by the molecular docking results, suggests that the majority of the compounds have demonstrated antibacterial activity against both gram-positive and gram-negative bacteria. In summary, compound III_a may serve as a potentially strong dual Escherichia coli and Staphylococcus DNA gyrase.

This study aimed to design, synthesize, and evaluate novel morpholine-substituted phenoxyacetohydrazide derivatives as potential anti-inflammatory and anti-angiogenic agents. The compounds were synthesized and characterized by FTIR, NMR, mass spectrometry, and elemental analysis. In silico molecular docking revealed that compound 6e exhibited strong binding affinities toward vascular endothelial growth factor (VEGF), cyclooxygenase-1 (COX-1), and cyclooxygenase-2 (COX-2), with docking scores of –13.1622, –12.5301, and –12.6705 (kcal/mol) respectively. The in vitro anti-inflammatory activity, assessed via the human red blood cell (HRBC) membrane stabilization assay, showed that compound 6e achieved an IC₅₀ value of 155 μg/mL, indicating potent efficacy. Additionally, 6e demonstrated significant anti-angiogenic activity in both in vivo and ex vivo chick chorioallantoic membrane (CAM) models, inhibiting VEGF-induced angiogenesis in a dose-dependent manner and markedly reducing microvessel density and vessel length. In a rat model of alkali-induced corneal neovascularization, compound 6e substantially suppressed neovascular growth. Moreover, in the carrageenan-induced paw edema model, it effectively reduced edema, neutrophil infiltration, and myeloperoxidase activity. Collectively, these findings position compound 6e as a promising dual-action therapeutic candidate for treating chronic inflammation and pathological angiogenesis. This study underscores the potential of systematically designed phenoxyacetohydrazide scaffolds as multi-targeted therapeutic agents.

Burkitt lymphoma (BL) is an aggressive non- Hodgkin lymphoma mainly driven by c- MYC translocations, leading to uncontrolled cell growth and high mortality. Although treatments have improved, issues like toxicity, resistance, and poor outcomes after recurrence remain major challenges. In this study, a series of phenoxyacetohydrazide derivatives were synthesized and characterized using spectroscopic techniques. Their anticancer activity was tested against Burkitt lymphoma cell lines. The compounds were evaluated for cytotoxicity at various concentrations, and the most effective ones were selected for further analysis. Structural modifications produced candidates that were screened for in-vitro cytotoxicity against BL cells (Blc), human lung adenocarcinoma (A549), and normal fibroblasts (NIH- 3 T 3) using trypan blue and MTT assays to determine IC50 values. Several compounds exhibited significant activity against cancer cells with lower toxicity toward normal cells. Lead compounds were then tested in a murine BL ascites model over 30 days, with survival rates and ascitic volume monitored. Compounds 12 d and 12 f were identified as the most active, killing Blc cells with IC 50 values of 11. 8 ± 0. 0.2 µM and 12. 3 ± 0. 1 µM, respectively, while showing minimal toxicity toward NIH- 3 T 3 cells (IC 50 > 40 µM). In vivo, 12 d and 12 f significantly increased median survival times and reduced malignant ascites by 67-72%, indicating strong suppression of tumor growth and related symptoms. Additionally, molecular docking was performed to predict the binding modes of the synthesized ligands with the Pygo- BCL 9 Wnt signaling complex (PDB ID: 2 vp 7: A), involved in decoding methylated histone H 3 tail, and Bruton' s Tyrosine Kinase (BTK) kinase domain (PDB ID: 3 pj 2). The docking results showed promising inhibitory activity of compounds 12 d and 12 f against these target proteins, suggesting their potential as anti- cancer agents. Overall, the findings demonstrate that chemical structure can be optimized for potency and tolerability, potentially overcoming challenges associated with conventional therapies.