02259nas 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