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-crystal02259nas a2200277   4500008004100000022001400041245018000055210006900235260000800304300001100312490000700323520125300330653000601583653000601589653001801595653004001613653003801653653002001691100002501711700002601736700001901762700002401781700002101805700002301826856013201849       2025                        eng d  a2365-654900aAn ultrasound-assisted green synthesis of 1,3-diphenyl pyrazole-based spirooxindolo-1,2,4-oxadiazoles: their in vitro anti-tubercular activity and in silico molecular dynamics0 aultrasoundassisted green synthesis of 13diphenyl pyrazolebased s  cOCT  ae016930 v103 a<p>
	A simple base-mediated one-pot synthetic green methodology has been successfully employed for the synthesis of 1,3-diphenylpyrazole-based spirooxindolo-1,2,4-oxadiazole derivatives. The newly synthesized analogues were tested for their in vitro anti-tubercular activity (anti-TB) against Mycobacterium tuberculosis H37Rv strain, and the results were reported as minimum inhibitory concentration (MIC) values ranging from 3.125 to 25 mu g/mL. Especially, the five compounds 3a, 3f, 3k, 3q, and 3v exhibited good to moderate anti-TB activity with MIC of 3.125 mu g/mL when compared to the reference drug ethambutol (MIC: 1.56 mu g/mL). In silico Molecular docking and molecular dynamics simulations of the protein-ligand complex (3a, 3f, 3k, and 3v) against Mycobacterium tuberculosis DprE1 (PDB ID: 5OEQ) of M. tuberculosis H37Rv strain revealed that these four compounds could be promising anti-mycobacterial candidates, as evident from the binding results and stability of the docked-ligand complexes with considerable least binding energies. ADME parameters were also studied to assess the drug likeness, which clearly shows that the newly developed compounds might be useful for the future development of novel anti-tubercular drugs.</p>
10a110a210a4-oxadiazoles10aIn silico molecular dynamic studies10aIn vitro anti-tubercular activity10aultrasonication1 aBaddepuri, Sravanthi1 aGamidi, Rama, Krishna1 aKumari, Jyothi1 aSriram, Dharmarajan1 aGangarapu, Kiran1 aBasavoju, Srinivas  uhttps://library.ncl.res.in/content/ultrasound-assisted-green-synthesis-13-diphenyl-pyrazole-based-spirooxindolo-124-oxadiazoles