00951nas a2200253 4500008004100000022001400041245018800055210006900243260001300312300001400325490000700339653000600346653001800352653002600370653001400396653003100410653002300441100002100464700002600485700001900511700002400530700002300554856012000577 2024 eng d a1381-199100aDesign, synthesis, anti-mycobacterial activity, molecular docking and ADME analysis of spiroquinoxaline-1,2,4-oxadiazoles via [3+2] cycloaddition reaction under ultrasound irradiation0 aDesign synthesis antimycobacterial activity molecular docking an cDEC 2024 a3979-39910 v2810a210a4-oxadiazoles10acytotoxicity activity10amolecular10aMycobacterium tuberculosis10aSpiroquinoxaline-11 aKanchrana, Madhu1 aGamidi, Rama, Krishna1 aKumari, Jyothi1 aSriram, Dharmarajan1 aBasavoju, Srinivas uhttps://library.ncl.res.in/content/design-synthesis-anti-mycobacterial-activity-molecular-docking-and-adme-analysis02378nas a2200193 4500008004100000022001400041245020900055210006900264260000900333300001400342490000700356520157400363100002501937700002601962700001901988700002402007700002302031856013002054 2024 eng d a1144-054600aUltrasound-assisted ionic liquid-mediated green method for synthesis of 1,3-diphenylpyrazole-based spirooxindolopyrrolizidines, their anti-tubercular activity, molecular docking study and ADME predictions0 aUltrasoundassisted ionic liquidmediated green method for synthes cJUN  a9970-99800 v483 a

The aim of the study is to develop the synthesis of a novel series of potent anti-tubercular (anti-TB) activity of 1,3-diphenylpyrazole-based spirooxindolopyrrolizidine derivatives via an efficient green approach achieved by using an ionic liquid ([Bmim]BF4) under ultrasonication. The title compounds 4a-4ad with a general molecular formula CaHbX(0-2)NcOd (X = F/Cl/Br) were produced with high yields in shorter reaction time and well characterized by using spectral techniques; and finally single crystal X-ray diffraction method (4b). The newly synthesized compounds were evaluated for their in vitro anti-TB activity against Mycobacterium tuberculosis H37Rv strain. Among all, six compounds 4e (C36H29N5O4), 4g (C34H28N4O3), 4q (C36H28F2N4O2), 4r (C36H28ClFN4O2), 4y (C36H29BrN4O2) and 4z (C36H28BrFN4O2) exhibited significant anti-TB activity with MIC value 6.25 mu g mL-1, when compared to the standard drug ethambutol (MIC:1.56 mu g mL-1). In silico molecular docking studies were performed against M. tuberculosis enoyl-acyl carrier protein reductase inhibitor. The compounds 4o, 4p, 4y and 4aa were exhibited least binding energies -12.58, -12.61, -12.58 and -12.57 kcal mol-1, respectively. These results reveal that the produced compounds might be used for the future generation of novel anti-TB drugs. The study aims to develop and synthesis of a novel series of 1,3-diphenylpyrazole-based spirooxindolopyrrolizidine derivatives as potent anti-TB agents via an efficient green approach by using an ionic liquid ([Bmim]BF4) under ultrasonication.

1 aBaddepuri, Sravanthi1 aGamidi, Rama, Krishna1 aKumari, Jyothi1 aSriram, Dharmarajan1 aBasavoju, Srinivas uhttps://library.ncl.res.in/content/ultrasound-assisted-ionic-liquid-mediated-green-method-synthesis-13-diphenylpyrazole-based02384nas a2200277 4500008004100000022001400041245016700055210006900222260000800291300001200299490000700311520137700318653004801695653002101743653002001764653002201784653001901806653003301825653001401858100001801872700002601890700001901916700002401935700002301959856012401982 2025 eng d a1381-199100aGreen one-pot three component synthesis of thiazolidine-2,4-dione based bisspirooxindolo-pyrrolidines with [Bmim]BF4: their in vitro and in silico anti-TB studies0 aGreen onepot three component synthesis of thiazolidine24dione ba cFEB a303-3170 v293 a

A simple and effective three-component one-pot green methodology was employed for the synthesis of a new thiazolidine-2,4-dione based bisspirooxindolo-pyrrolidine derivatives using [Bmim]BF4 ionic liquid via [3 + 2] cycloaddition reaction. It is an environmentally benign, column chromatography-free, shorter reaction time, good yield and easy product isolation method. The synthesized compounds 10a-x, were thoroughly characterized by using various spectroscopic methods like FT-IR, H-1 NMR, C-13 NMR, Mass spectrometry and finally by single crystal X-ray diffraction method. In vitro anti-tubercular (anti-TB) activity studies were carried out on these synthesized compounds, and they showed good to moderate anti-TB activity against Mycobacterium tuberculosis H37Rv strain. The compound 10a exhibited good anti-TB activity, with an MIC (Minimum Inhibitory Concentration) value of 12.5 mu g/mL, and the compounds 10m, 10o and 10r showed moderate activity with an MIC value of 25.0 mu g/mL. Remaining compounds exhibited poor activity against Mycobacterium tuberculosis. Ethambutol, rifampicin and isoniazid were used as standard drugs. Furthermore, in silico molecular docking experiments on the TB protein (PDB ID: 1DF7) were carried out to understand the binding interactions, and they showed least binding energy values ranging from -8.9 to -7.2 kcal/mol.

10a4-dione based bisspirooxindolo-pyrrolidines10aAnti-TB activity10agreen synthesis10aMolecular docking10aThiazolidine-210a[3+2] cycloaddition reaction10a[Bmim]BF41 aRukyanaik, V.1 aGamidi, Rama, Krishna1 aKumari, Jyothi1 aSriram, Dharmarajan1 aBasavoju, Srinivas uhttps://library.ncl.res.in/content/green-one-pot-three-component-synthesis-thiazolidine-24-dione-based-bisspirooxindolo02259nas 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

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.

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