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A new Ca-complex (Ca (H 2 O) 4 (C 12 H 8 N 2 ) 2 )(C 7 H 4 N S 2 ) 2 has been synthesized by the reaction of calcium chloride, sodium 2-mercaptobenzothiazole and 1,10-phenanthroline. The complex was characterized by using X-ray crystallography and FT-IR spectroscopy. The complex was tested against different bacterial strains i.e. Staphylococcus aureus, Escherichia coli, Acinetobacter baumanni, Providencia stuartii and Pseudomonas aeruginosa. The complex was found to exhibit remarkable anti-bacterial activity against Pseudomonas aeruginosa with an inhibition zone of 25 mm and good anti-bacterial activity against Acinetobacter baumanni with a zone of inhibition of 16 mm comparable to the Levofloxacin standard (zone of inhibition of 25 mm). [ABSTRACT FROM AUTHOR]

• Five new alkali metal complexes (1 – 5) with nirogen and oxygen donor ligands have been synthsized and charcterized by infrared and UV–vis spectroscopy, elemental analysis, 1H NMR, and single-crystal X-ray diffraction analysis. • The complexes displayed excellent activities against oral and lung cancer cells with the least toxicity toward normal cells. In this report, we present five new alkali metal complexes (1 – 5) that displayed excellent anticancer and antibacterial activities in solutions. 1,10-phenanthroline (phen), salicylic acid (sa) benzoic acid (ba), and p-aminobenzoic acid (paba) ligands were employed in complexation reactions. The complexes were characterized by a variety of analytical techniques including infrared and UV–vis spectroscopy, elemental analysis, 1H NMR, 13C NMR, and single-crystal X-ray diffraction analysis. We described the structures of three mononuclear lithium complexes [Li(phen) 2 (sal)] (1), [Li(phen) 2 (ba)] (2), {[Li(phen)(H 2 O) 3 ].(paba)} (3), a mononuclear sodium complex [Na(phen)(paba)(H 2 O)] (4) and an unsual tetranuclear cesium complex [Cs 4 (phen) 4 (paba) 4 (H 2 O) 2 ] (5). The complexes in solution displayed excellent activities against oral and lung cancer cells with the least toxicity toward normal cells when compared to the standard drug 5-fluorouracil and cisplatin. [Display omitted] [ABSTRACT FROM AUTHOR]

Abstract Spectroscopic studies-based on 1D (1H NMR, 13C NMR), 2D-NMR (COSY, HMBC, HSQC), UV–visible, FTIR techniques and quantum chemical studies established on the density functional theory (DFT) were carried out for the natural withanolide glycosides, isolated from Withania Coagulans Dunal. The new glycoside withanolide named as (20R,22R)-14α,17,20β,27-trihydroxy-1-oxowitha-5,24-dienolide-27β-(O-β- d -glucopyranoside) (1), and a known withanolide (20R,22R)-14α-20β,27-trihydroxy-1-oxowitha-5,24-dienolide-3β-(O-β- d -glucopyranoside) (2) are reported here from W. coagulans. The molecular mass of these compounds were confirmed through Fast Atom Bombardment Mass Spectrometry (FAB-MS). Geometric and spectroscopic detailed were obtained from DFT calculations. 1H and 13C NMR theoretical values were found a little higher than the experimental values, but the trend in the chemical shift correlates well with the experimental values. The RMSD values of 1H and 13C NMR of 1 and 2 were 0.4 and 0.38, and 4.94 and 5.02 respectively. The calculated band gap was found 4.93 and 5.00 eV for 1 and 2 respectively which indicated the stable nature of these compounds towards redox reactions. Graphical abstract Image 1 Highlights • Isolation of a new and known withanolide glycosides from withania coagulans. • IR, UV–vis. 1D- and 2D- NMR data of the isolated compounds. • Quantum chemical calculation based on DFT studies. • DFT study proposes high resistivity towards redox reaction. • Similar location in both compounds of HOMO and LUMO with high band gap. [ABSTRACT FROM AUTHOR]