Inhibition of IgE and IgG1 expression in BALB/c mice and clionasterol potential bioactivity evaluation in Dioscorea alata extract, in vivo and in silico studies

The prevalence of allergic diseases worldwide is rising dramatically in both developed and developing countries. Dioscorea alata (DA) contains flavonoids and saponin steroid which have potential as anti-allergic agents. This research aims to examine the anti-allergy potential of the ethanol extract of Dioscorea alata (EEDA) through IgE and IgG1 levels and to investigate the bioactivity of the phytocompound of hexane extract of D. alata (HEDA) in silico. Allergy-induced BALB/c mice used Ovalbumin and were treated with EEDA for 30 days. The levels of B220IgE and B220IgG1 were evaluated. In silico analysis was conducted with HEDA, phytocompound from previous research, 3D structure from PubChem (https://pubchem.ncbi.nlm.nih.gov/), Chemspider (http://www.chemspi-der.com/), Bioactivity analysis on Molinspiration (https://www.molinspiration.com/), PassOnline (http://www. way2drug.com/passonline/predict.php) webservers, target proteins from SwissTarget (http://www.swisstargetprediction.ch/), STRING (https://string-db.org/), and analyzed with Cytoscape ver 3.9.1. The docking analysis utilizes Vina, a built-in tool in PyRx 0.9, and the results are visualized using Biovia Discovery Studio. B220IgE and B220IgG1 levels decreased in the EEDA treatment significantly (p<0,05). The bioactivity predictions showed the activity of enzyme inhibitors, anti-inflammation agents, and cholesterol antagonists. Clionasterol, 9,12-octadecadienoic, and triosanol-1 are the phytocompounds with the highest average bioactivity scores. PSEN1, NR1C1, MAPK14, PTGS2, NR1C2, F2, FABP1, KDR, CNR1, and UGT2B7 are target proteins. Molecular docking results showed that clionasterol had the lowest average binding energy, followed by caryophyllene oxide and 11-pentan-3- ylhenicosane. Clionasterol had a high potential to interact with PPAR-α, PPAR-γ, and MAPK14 as an inhibitor. There was a decrease in B220IgE and B220IgG1 levels in mice given EEDA. Furthermore, Clionasterol could potentially inhibit PPAR and MAPK14, potentially leading to anti-inflammatory activity.