Comparative inhibitory screening of phytoconstituents from Capparis decidua against various ailments targets: a novel In-silico semblance ADME/Tox profiling studies

Abstract

Capparis decidua is a valuable medicinal, xerophytic plant. We aim for the first time to compare the therapeutic potency of phytochemicals employing In-silico semblance, and ADME/Tox profiling studies. A solid computational strategy may ensure financial benefits in the phases of drug development, as well as innovation and reliable outcomes. This work investigated analgesic hypocholesterolemia, antidiabetic, and anti-inflammatory potency of Capparis decidua (CD) extract using MeOH:nH:EtAc (1:1:1, v:v:v) a solvent. Hence, GC–MS were used to characterize CD extract, and further, based on Ligand–Protein interaction, revealed Campesterol as a major inhibitor found to be possessing a higher interaction affinity (In kcal/mole; 2OYE; − 13.4, 1IR3; − 8.4, 3QNT; − 11.3, 3NUP; − 12.3, respectively), which leads to higher therapeutic potential. Further, various components were found to be bioactive including Neophytadiene, Palmitoleic acid, á-Sitosterol, Oleic acid, Rhodopin, 17-Pentatriacontene, Squalene, Piperine, 1-and, Eicosanol. Our results burlier proponent that Capparis decidua could help as a pain reliever, anti-inflammatory, and hypocholesterolemia problem, but more research is needed.