Molecular Docking of Benzoylurea Derivatives as PotentialAnti-Breast Cancer Agent and Its Admet Profiles
2020
Objective: At present therapy for breast cancer leads to target cell therapy. One of the compounds that
can be developed as anti-breast cancer agents is benzoylurea. Benzoylurea has the same pharmacophore
group with hydroxyurea as urea derivatives which have anticancer activity. This study aims to predict
the anticancer activity and ADMET profile of seven benzoylurea-derived compounds as candidates
cytotoxic agent for breast cancer. Method: Biological activity of benzoylurea derivatives is predicted
through molecular modeling (in silico) using the Autodock program, ADME profiles and toxicity can be
predicted using the pkCSM program and the Protox II online tool. In silico test was carried out by
docking between benzoylurea derivatives and HER2 receptor targets, PDB ID. 3PP0. Result: All
benzoylurea-derived compounds studied were compliant with Lipinski's 5 legal requirements. The 4-
tertier butylbenzoylurea compound shows a better ADME profile and its toxicity is predicted to have
mutagenic properties but not hepatotoxic properties. The smallest docking score of seven benzoylurea
derivatives is 4-tertier butylbenzoylurea, therefore the compound has the best cytotoxic activity.
Conclusion: the 4-tertier butylbenzoylurea compound is chosen as the compound to be synthesized and
further developed.
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