In silico QSAR of 1-benzoyl-3-benzylurea lead and its analogue com-pounds as anticancer by VEGFR-2 inhibition

Suhud, Farida and ., Siswandono (2017) In silico QSAR of 1-benzoyl-3-benzylurea lead and its analogue com-pounds as anticancer by VEGFR-2 inhibition. In: 17th Asian Conference in Clinical Pharmacy , 27-30 July 2017, Yogyakarta, Indonesia.

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Abstract

VEGFR-2 plays a role in proangiogenic activity. An in-silico study was conducted on 1-benzoyl-3-benzylurea lead and its analogue compounds as anticancer by VEGFR-2 (PDB code: 4ASD) inhibition. The purpose of this study is to find Quantitative Structure Activity Relationship (QSAR) by designing novel compounds and predicting their bioavailability and toxicity. Structural modification was carried out by substituting some substituent with certain physicochemical properties (lipophilic, electronic, and steric) into benzoyl group. The prediction of bioavailability (F) and toxicity (LD50) were performed by ACD-I/Lab. The prediction of activity (Rerank Score/RS) was carried out by Molegro Virtual Docker (MVD) 5.0. The result of regression from 1-benzyl-3-benzoylurea lead and its analogue compounds by IBM® SPSS® Statistic 20 shows that there are nonlinear relationships between modification of physicochemical properties with bioa-vailability prediction (F>70% oral = -1.548 ClogP + 0.198 ClogP2 + 0.125 pKa – 0.168 CMR + 3.502) and modification of physicochemical properties with activity prediction (Rerank Score = 1.802 Es + 5.421 ClogP2 – 44.744 ClogP – 11.152). Also, there is a linear relationship between modification of physicochemical properties and toxicity prediction (LD-50 Mouse = -7.422 Mw – 117.197 pKa + 260.565 π + 4342.379 and LD-50 Rat = 691.028 CMR – 21.453 Etot – 430.187 π – 4775.208). These quantitative equations can be used as foundations for further structural modification to discover a novel potential anticancer drug with better bioavailability, activity, and minimum toxicity

Item Type: Conference or Workshop Item (Paper)
Uncontrolled Keywords: QSAR,1-benzoyl-3 benzylurea lead and its analogue compunds, VEGFR-2 inhibition, in-silico
Subjects: R Medicine > RS Pharmacy and materia medica
Divisions: Faculty of Pharmacy > Department of Pharmacy
Depositing User: Ester Sri W. 196039
Date Deposited: 08 Mar 2018 07:44
Last Modified: 08 Mar 2018 07:44
URI: http://repository.ubaya.ac.id/id/eprint/31818

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