Anti-inflammatory activity screening of Kalanchoe pinnata methanol extract and its validation using a computational simulation approach

Anti-inflammatory activity possessing bio-compounds were identified from Kalanchoe pinnata methanolic leaf extract using Gas chromatography-mass spectrometry (GC-MS) analysis and their anti-inflammatory potential was checked using inhibition of albumin denaturation assay, anti-proteinase activity assay, and heat and hypotonicity induced hemolysis assay. GC-MS analysis revealed the presence of aldehydes, ketones, carboxylic acid in the crude. Antioxidant activity analysis using 2, 2-diphenyl-1-picrylhydrazyl (DPPH) assay revealed the half maximal inhibitory concentration (IC 50 ) value of methanol crude leaf extract as 100 μg/mL. The biocompatibility of the methanol extract was determined using 3-(4,5-Dimethylthiazol-2-yl)-2,5-Diphenyltetrazolium Bromide (MTT) assay. The anti-inflammatory property of identified bio-compounds was also validated using a computational approach. Drug likelihood properties of phyto-compounds were analyzed by predicting the absorption, distribution, metabolism, and excretion (ADMET) score and the bioactivity score. Six chemical compounds with excellent drug relevant properties and availability were selected for a molecular docking study versus a common inflammatory molecular target COX-2 protein. The present study showed that anti-inflammatory properties of phyto-compounds from methanol crude leaf extract of Kalanchoe pinnata can be exploited for novel drug design to treat inflammatory disorders.