Bioactive Compounds of Sungkai (Peronema canescens Jack) as Natural Antiallergen: In Silico Study

Abstract

Allergies represent a significant global health concern, manifesting when allergens cross-link immunoglobulin E (IgE) bound to high-affinity FcεRI receptors on mast cells, triggering the release of the inflammatory mediators responsible for allergic symptoms. Synthetic antihistamines have been shown to be effective in reducing allergy symptoms, but they are associated with potent side effects. Natural antihistamines derived from plant secondary metabolites have attracted attention for their potential efficacy and fewer side effects. Sungkai (Peronema canescens) leaves contain bioactive compounds that can act as natural antihistamines. The study is supplemented by consideration of reports on additional properties with potential application in structure-activity relationships (SAR) research for the development of therapeutic drugs, as well as bioactivity radars related to the drug-like behavior of the studied compounds. Based on the results of Lipinski’s rule of 5 and ADMET pharmacokinetic screening, followed by molecular screening of the histamine 1 receptor, two compounds with potential antihistamine activity were obtained. The compounds were DTXSID80244086 and Genkwanin. DTXSID80244086 has a strong binding energy of 8.36 kcal/mol but does not interact with key sites on the H1 Receptor. The second compound, Genkwanin, has more potential as an antihistamine due to its binding energy, which is competitive with Loratadine (8.35 vs 6.31 kcal/mol) but lower than Doxepin (8.35 vs 11.53 kcal/mol). DFT results showed that both DTXSID80244086 and Genkwanin have potential as drug-like molecules. Based on these results, it can be concluded that genkwanin can serve as an alternative histamine H1 receptor inhibitor, replacing Doxepin and Loratadine, the latest generation of antihistamine drugs.