02006nas a2200265   4500008004100000022001400041245021100055210006900266260000800335300001200343490000700355520100000362653002501362653002201387653002101409653002201430653002001452100002501472700002601497700002601523700002001549700002001569700002301589856012801612       2023                        eng d  a0039-791100aUltrasound assisted green protocol for the synthesis of quinoxaline based bisspirooxindoles: crystal structure analysis, enone umpolung, DFT calculations, anti-cancer activity, and molecular docking studies0 aUltrasound assisted green protocol for the synthesis of quinoxal  cJUN  a835-8540 v533 a<p>
	A series of novel quinoxaline based bisspirooxindolo-pyrrolizidines were synthesized through 1,3-dipolar cycloaddition under ultrasonication with shorter reaction time and good yields. The compounds were well characterized by various spectroscopic methods and finally single crystal X-ray diffraction method (4c, 4d). DFT energy calculations confirm the regioselectivity due to enone umpolung effect. The in vitro anti-cancer activity of the synthesized compounds (4a-s) shows that the compounds 4g and 4q exhibited good anti-cancer activity with IC50 values14.51 +/- 1.1 and 11.36 +/- 0.23 mu M against DU-145 prostate cancer cell line; and 16.78 +/- 0.95 and 14.28 +/- 0.64 mu M against Hela cervical cancer cell lines when compared to the standard anti-cancer drug doxorubicin (1.75 +/- 0.06 and 1.35 +/- 0.09 mu M). In silico molecular docking studies indicated that the synthesized compounds may serve as a potential lead for the further development of novel anti-cancer agents.</p>
10aAnti-cancer activity10abisspirooxindoles10aDFT calculations10aHirshfeld surface10aultrasonication1 aBaddepuri, Sravanthi1 aAllaka, Bhargava, Sai1 aGamidi, Rama, Krishna1 aFaizan, Mohmmad1 aPawar, Ravinder1 aBasavoju, Srinivas  uhttps://library.ncl.res.in/content/ultrasound-assisted-green-protocol-synthesis-quinoxaline-based-bisspirooxindoles-crystal02850nas a2200301   4500008004100000022001400041245011900055210006900174260001000243300001100253490000900264520183800273653002502111653002202136653002002158653002002178653001902198653002602217100002502243700002302268700001902291700002202310700002402332700001602356700002302372700002402395856012902419       2026                        eng d  a0022-286000aTransition metal complexes of Thiadiazole-Picolinic acid: Crystal structures, DFT insights and anticancer activity0 aTransition metal complexes of ThiadiazolePicolinic acid Crystal   cMAR 5  a1447630 v13543 a<p>
	Five novel transition metal complexes [Ni(H2aeth)2(Pic)2] (1), [Co(H2aeth)2(Pic)2] (2), [Ni(H2aeth)2(Pic)(HPic)] ClO4 (3), [Co(H2aeth)2(Pic)(HPic)]ClO4 (4) and [Zn(H2aeth)2 (Pic)(HPic)]ClO4 (5) were synthesized using a 2amino-5-ethylthio-1,3,4-thiadiazole (H2aeth) and picolinic acid (HPic) as co-ligands. These complexes were characterized by FT-IR, UV-Vis., X-ray photoelectron spectroscopy, TG-DTA, and single-crystal X-ray techniques. Crystallographic analysis confirmed distorted octahedral geometries around the metal centers with extensive hydrogen bonding networks promoting supramolecular assembly in the solid state. X-ray photoelectron spectroscopy (XPS), validated the +2 oxidation state of each metal center. Thermal studies indicated multistep decomposition processes resulting in the formation of metal oxides. Density functional theory (DFT) and timedependent DFT calculations were employed to explore electronic structures and predict UV-Vis. transitions, which showed good agreement with experimental data. Frontier molecular orbital (FMO) analysis revealed that Ni(II) complexes 1 and 3 are softer and more reactive, consistent with their observed biological activity. The anticancer potential of complexes 1-5 was evaluated in vitro using the MCF-7 human breast cancer cell line and the MTT assay. Complex 1 exhibited the strongest cytotoxicity (IC50 = 26.5 mu g/mL) followed by complexes 3 (34.9 mu g/mL), 4 (46.4 mu g/mL), 2 (81.1 mu g/mL), and 5 (103.3 mu g/mL). The observed activity trends correlate with metal identity and coordination environment, underlining the role of electronic and structural factors in modulating bioactivity. These findings suggest that thiadiazole-picolinate metal complexes, particularly those based on Ni (II), are promising scaffolds for anticancer drug development.</p>
10aAnti-cancer activity10acrystal structure10aDFT calculation10aMCF-7 cell line10aPicolinic acid10aThiadiazole complexes1 aTorambetov, Batirbay1 aKhojabaeva, Gulnaz1 aBharty, M., K.1 aGupta, Sushil, K.1 aKadirova, Shakhnoza1 aPradeep, S.1 aDastager, Syed, G.1 aGonnade, Rajesh, G.  uhttps://library.ncl.res.in/content/transition-metal-complexes-thiadiazole-picolinic-acid-crystal-structures-dft-insights-and