Supplementary data from: Green synthesis, characterization, antileishmanial activity, and in silico investigations of Hydrazone Schiff Bases
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Abstract
Hydrazone Schiff bases have significant biological and chemotherapeutic potential. This study explores their synthesis using environmentally friendly methods. The process involves combining substituted aldehydes, ketones, and amines with a small amount of glacial acetic acid in a mortar, achieving high yields of the desired compounds. Seven new hydrazone Schiff bases were successfully synthesized and identified through physical properties and spectroscopic techniques (FT-IR, 1H NMR, and 13C NMR). The compounds were tested for their antileishmanial activity against Leishmania tropica promastigotes. While all but one compound showed activity, SSB28 exhibited the highest potency with an IC50 value of 4 ± 0.5 µg/mL, outperforming the reference drug Amphotericin-B. In-silico studies, including molecular docking and ADMET assays, confirmed the promising antileishmanial potential of SSB28.
FT-IR spectra of the target derivatives were recorded on a Perkin Elmer FT-IR C 95120 spectrophotometer. 1H NMR spectra were obtained via Bruker Avance digital NMR instrument (Bruker, Billerica, Mass.) at 700 MHz and 500 MHz. Chemical shifts are reported in parts per million (ppm) relative to SiMe4 or residual solvent proton signals, and coupling constants (J) are given in Hertz (Hz). 13C NMR spectra were obtained via a Bruker Avance digital NMR instrument (Bruker, Billerica, Mass) at 175 and 176 MHz respectively.
Figure 1: IR Spectrum of compound SSB2
Figure 2: 1H NMR Spectrum of SSB2
Figure 3: 13C NMR Spectrum of SSB2
Figure 4: IR Spectrum of compound SSB4
Figure 5: 1H NMR Spectrum of SSB4
Figure 6: 13C NMR Spectrum of SSB4
Figure 7: IR Spectrum of SSB5
Figure 8: 1H NMR Spectrum of SSB5
Figure 9: 13C NMR Spectrum of SSB5
Figure 10: IR Spectrum of RSB4
Figure 11: 1H NMR Spectrum of RSB4
Figure 12: 13C NMR Spectrum of RSB4
Figure 13: IR Spectrum of SSB14
Figure 14: 1H NMR Spectrum of SSB14
Figure 15: 13C NMR Spectrum of SSB14
Figure 16: IR Spectrum of SSB15
Figure 17: 1H NMR Spectrum of SSB15
Figure 18: 13C NMR Spectrum of SSB15
Figure 19: IR Spectrum of SSB31
Figure 20: 1H NMR Spectrum of SSB31
Figure 21: 13C NMR Spectrum of SSB31
Figure 22: 1H NMR Spectrum of SSB25
Figure 23: 1H NMR Spectrum of SSB26
Figure 24: 13C NMR Spectrum of SSB26
Figure 25: 1H NMR Spectrum of SSB27
Figure 26: 1H NMR Spectrum of SSB28
Figure 27: 1H NMR Spectrum of SSB35
Figure 28: 1H NMR Spectrum of SSB36