Admet, Biological Activity Prediction and Docking Studies of Main Phytoconstituents Present in Eucalyptus Using Computational Tools

Abstract

Abstract In-silico studies and computational tools are widely used in the field of drug discovery and drug design because of the advantages that they offer over traditional methods, such as reduced time and cost. Eucalyptus, scientific name Eucalyptus globulus, family Myrtaceae, has long been known to possess medicinal properties, evidenced by its inclusion in many herbal formulations by traditional systems of medicine. Its activity is mainly due to mixture of volatile oils, terprnoids esters ketones etc. In this study, the most active of the phytoconstituents were screened using multiple sources to analyze their suitability as new drug molecules. First, the SMILES of the constituents were obtained using PubChem, an online chemical database. These SMILES were then used to predict the various parameters of the compounds using ADMETLab 2.0, which gave results about the constituents’ physicochemical properties, medicinal chemistry, absorption, distribution, metabolism, excretion, and toxicity parameters. Then the molecules were screened in PASS Online, an online activity predictor, which indicated that 5 of the constituents were mainly antieczemic in their activity, with the remaining constituents showing mainly carminative activity and also some antineoplastic activity. To test the antieczemic activity of the compounds, they were imported into the docking software Maestro by Schrodinger, where they were prepared using LigPrep, and were docked against the human histamine receptor in complex with doxepin obtained from PDB (Protein ID:3RZE), using the compound flucloxacillin (-7.708) as a synthetic standard. Among the phytoconstituents assessed spathulenol showed highest antieczemic activity (-6.368) compared to the standard flucloxacillin.