Molecular docking, drug-likeness, and ADMETstudy of 1-benzyl-3-benzoylurea and its analogs against VEGFR-2

Suhud, Farida and Tjahjono, D.H. and Yuniarta, Tegar Achsendo and Putra, Galih Satrio and Setiawan, J (2019) Molecular docking, drug-likeness, and ADMETstudy of 1-benzyl-3-benzoylurea and its analogs against VEGFR-2. IOP Conference Series: Earth and Environmental Science, 293 (01201). pp. 1-9. ISSN 17551307, 17551315

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Official URL / DOI: https://iopscience.iop.org/article/10.1088/1755-13...

Abstract

In silico study was performed to predict the possibility of 1-benzyl-3-benzoylurea and 22 analogs as anticancer drug candidates, via VEGFR2 inhibition.Molecular docking studies against VEGFR2 receptor revealed that all of designed compounds have better score than the lead compound, of which three analogs (p-nitro, p-methoxy, and p-ethyl) were consideredoptimal among other compounds (<-90 kcal mol‒1). However, this result was not comparable to lenvatinib, which acts as native ligand of the receptor (-118.62 kcal mol‒1). Docking poses analysis showed that 1-benzyl-3-benzoylurea analogs failed to completely occupy VEGFR2 binding site.Therefore, it is argued that this has caused the non-optimal docking score of designed compounds. Furthermore, these compounds passed five different drug-likeness criteria successfully and were predicted to be orally bioavailable in rat. Ultimately, most of the analogs were predicted to have good ADMET characteristics, notably in terms of GI absorption and the absence of P-gp interaction, and low toxicity in rat. This study can be used as a starting point to validate this model by synthesis, in vitro and in vivo assay to validate the activity of 1-benzyl-3-benzoylurea and its analogs as potential anticancer candidate.

Item Type: Article
Uncontrolled Keywords: Anticancer candidate,arylurea derivatives,in silicostudy, VEGFR-2inhibitor.
Subjects: R Medicine > RS Pharmacy and materia medica
Divisions: Faculty of Pharmacy > Department of Pharmacy
Depositing User: Ester Sri W. 196039
Date Deposited: 16 Sep 2019 08:47
Last Modified: 20 Sep 2021 02:58
URI: http://repository.ubaya.ac.id/id/eprint/36260

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