Computational Evaluation of Bioactive Compounds from Dysphania ambrosioides Leaves

Dysphania ambrosioides has been reported to have many medicinal properties, due to its possession of a multitude of biologically active molecules contained in its leaves. However, very few studies have been reported to evaluate their pharmacological properties. Consequently, in the present study, many computational tools have been performed to predict drug similarity and ADMET properties. Besides, the inhibitory potential of D.ambrosioides major compounds against Bacterial, Fungal and cardiovascular main receptor targets has been investigated. This study suggests that Carvone oxide, 5-Isopropenyl-2-Methylenecyclohexanol, and Caryophyllene oxide were the most active molecules belonging to D. ambrosioides Leaves, possessing drug-likeness with satisfactory bioactivity scores, having good pharmacokinetic values. Metabolism and toxicities were further studied using FAME3, GLORY, and pred-hERG. Slight cardiotoxicity and cytotoxicity were predicted, respectively, for Caryophyllene oxide and Carvone oxide, 5-Isopropenyl-2-Methylenecyclohexanol. Good inhibitory activities of the three compounds against Bacterial, Fungal, and Cardiovascular receptor targets. Hence, this is a comprehensive in silico approach to evaluate D.ambrosioides Leaves main phytocompounds in the background of its potential in future drug development.