Computational Study of Bioactive Compounds from Humulus lupulus via Swiss-ADME and Protox-II

Phytocompounds derived from plants have been a great source for drug design. Humulus lupulus (Hops) few compounds have been explored for their therapeutic properties From list of many available compounds. The present study examined and analyzed ADMET properties (adsorption, distribution, metabolism, excretion, and toxicity) of phytocompounds found in hops. Based on existing literature, about 85 bioactive compounds were screened from Humulus lupulus and their results were evaluated. The majority of the compounds such as benzoic acid, cinnamic acid, p-coumaric acid, vanillic acid, ferulic acid, hulupone, co-lupulone, pre-lupulone, post- lupulone were identified to have a bioavailability score of 0.85 considering the drug-likeness parameters to be high as it fits all three veber, lipinski, and egan rules. However, while screening the toxicity of these compounds only nine compounds such as afzelechin, p-hydroxybenzoic acid, caffeic acid, cinnamic acid, p-coumaric acid, phlorisobutyrophenone, flavokawin, and xanthohumol were listed in class 5 and only one compound catechin belongs to class 6. To further validate the potential of these bioactive compounds experimental research needs to be conducted.