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 timeand 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
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 antineoplasticactivity.
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
Eucalyptus, In-Silico, ADME, Docking, AntiEczemic, Activity.