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The present paper reports the synthesis of two new sulfa drugs: based Schiff base N-(salicylidene) sulfadiazine = sal-sdzH (1) and N-(salicylidene) sulfathiazole = sal-stzH (2) derived from sulfonamide and substituted salicylaldehyde. These compounds were fully characterized by 1H NMR, UV–Vis and FTIR spectroscopy. The molecular structures of both ligands were determined by single X-ray diffraction studies. The crystal structures of ligand (1) are quite different probably due to using the sulfadiazine sodium salt in the synthesis of these ligands. The crystal structures of ligand (2) are mononuclear and monomeric, while the ligand (1) was found to be multinuclear and polymeric. Finally, the DNA docking analysis revealed that the compounds have interactions with the minor groove through hydrogen bonds bases and the backbone phosphates.

Two heterocyclic azole compounds, 3-(2,3-dihydrobenzo[d]thiazol-2-yl)-4H-chromen-4-one (SVS1) and 5-(1H-indol-3-yl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione (SVS2) were obtained unexpectedly from 2-aminothiophenol and 4-oxo-4H-chromene-3-carbaldehyde (for SVS1), and (E)-2-((1H-indol-3-yl)methylene)-N-methylhydrazine-1-carbothioamide in the presence of anhydrous FeCl3 (for SVS2), respectively. The compounds were well characterized by analytical and spectroscopic tools. The molecular structures of both the compounds were determined by single crystal X-ray diffraction (XRD) study. The results obtained from density functional theory (DFT) study revealed the molecular geometry and electron distribution of the compounds, which were correlated well with the three-dimensional structures obtained from the single crystal XRD. DMol3 was used to calculate quantum chemical parameters [chemical potential (µ), global hardness (η), global softness (σ), absolute electronegativity (χ) and electrophilicity index (ω)] of SVS1 and SVS2. Molecular docking study was performed to elucidate the binding ability of SVS1 and SVS2 with SARS-CoV-2 main protease and human angiotensin-converting enzyme-2 (ACE-2) molecular targets. Interestingly, the binding efficiency of the compounds with the molecular targets was comparable with that of remdesivir (SARS-CoV-2), chloroquine and hydroxychloroquine. SVS1 showed better docking energy than SVS2. The molecular docking study was complemented by molecular dynamics simulation study of SARS-CoV-2 main protease-SVS1 complex, which further exemplified the binding ability of SVS1 with the target. In addition, SVS1, SVS2 and cisplatin were assessed for their cytotoxicity against a panel of three human cancer cells such as HepG-2 (hepatic carcinoma), T24 (bladder) and EA.hy926 (endothelial), as well as Vero (kidney epithelial cells extracted from an African green monkey) normal cells using MTT assay. The results showed that SVS2 has significant cytotoxicity against HepG-2 and EA.hy926 cells with the IC50 values of 33.8 μM (IC50 = 49.9 μM-cisplatin and 8.6 μM-doxorubicin) and 29.2 (IC50 = 26.6 μM-cisplatin and 3.8 μM-doxorubicin), respectively., Graphical abstract Two heterocyclic azole compounds were synthesized and characterized. Both the compounds act as multi-target inhibitors of SARS-CoV-2 proteins. The compounds exhibited good cytotoxicity against cancer cells. Image, graphical abstract

Two novel mononuclear complexes, [Zn (TTA) (bipy)Cl] (1) and [Zn (TTA) (phen)Cl] (2) (TTA = 4,4,4-Trifluoro-1-(2-furyl)-1,3-butanedione, phen = 1,10-phenanthroline and bipy 2, 2ʹ-bipyridine), were synthesized and fully characterized by elemental analyses, 1H NMR, UV–Vis, FTIR spectroscopy, and conductivity measurements. The crystal structures of these two mono-nuclear zinc (II) complexes were determined by X-ray single-crystal diffraction. The result of X-ray diffraction analyses revealed that both complexes have distorted tetragonal-pyramid structures. In MTT cytotoxicity studies, these Zn (II) complexes exhibited antitumor activity against MCF-7 and MKN-45 cell lines. It was also found that the proliferation rate of MCF-7 and MKN-45 cells decreased after treatment with the above-mentioned complexes. In addition, the apoptosis-inducing activity was assessed by AO/EB (Acridine Orange/Ethidium bromide) staining assay and found that they have the potential to act as effective metal-based anticancer drugs. Finally, the molecular docking studies showed that complex 2 strongly binds through minor groove with DNA by relative binding energy −7.33 kcal mol−1.

In this study, the metal complex [ZnL(2-aminopyridine)Br] (I) was synthesized from a metal salt with Schiff base ligand (HL). The synthesized complex (I) was elucidated by using FT-IR, UV–Vis spectroscopy, 1H NMR, and. Moreover, the crystal structure of the complex was determined by X-ray analysis and revealed the complex has a distorted tetrahedral coordination structure. The stimulation revealed the binding pattern of this compound with BNA that the free energy (ΔG) of interaction is −7.73 kcal/mol. Also, free energy (ΔG) of complex (I) with EGFR-TKD, ABL/dasatinib complex and the ABL/imatinib complex was by −6.47, - 5.20 and - 6.60 kcal/mol. Then, the nature of the Zn→L bonds in the complex (I) was analyzed with NBO and EDA analyses. In the next step, ZnO nanoparticles were prepared via combustion synthesis method of the complex (I) at 700 °C for 8 h. Finally, crystallinity, purity, and morphology of the ZnO nanoparticles were characterized by FT-IR, XRD, FESEM, and TEM.