Novel efficacy of pregnane and flavonoid glycosides from <i>Desmidorchis flava</i> in in vivo nociceptive and inflammatory paradigms and their target prediction by cheminformatics approach

Inflammation is associated with multiple life-threatening conditions. <i>Desmidorchis flava</i> is an edible plant and traditionally used for managing various diseases. Three novel molecules, namely desmiflavaside-C (<b>1</b>), nizwaside (<b>2</b>), and desmiflanoside (<b>3</b>) were isolated from <i>Desmidorchis flava</i>, and their structures were confirmed by mass spectrometry and through reported literature. These compounds were <i>in vivo</i> examined for antinociceptive (tonic visceral nociception) and anti-inflammatory (carrageenan induced paw edema) activities. Significant antinociceptive potential was demonstrated by compound <b>1</b> at 0.5 and 1 mg/kg doses followed by compounds <b>2</b> and <b>3</b>. At similar doses, significant anti-inflammatory activity was noted for all the tested compounds. Their antinociceptive and anti-inflammatory activities were comparable to the reference standards. <i>In silico</i> predicted binding modes suggests that these compounds may target allosteric sites of COX-1 and COX-2 enzymes to elicit their anti-inflammatory activities. These isolated natural products may have therapeutic potential in conditions afflicted with pain and inflammation.