QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP (QSAR) OF N’-ETHYL-N’-PHENYL-N-BENZOYLTHIOUREA AND ITS DERIVATIVES AS ANTICANCER COMPOUNDS BY IN SILICO STUDY

Kesuma, Dini and Santosa, Harry (2017) QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP (QSAR) OF N’-ETHYL-N’-PHENYL-N-BENZOYLTHIOUREA AND ITS DERIVATIVES AS ANTICANCER COMPOUNDS BY IN SILICO STUDY. In: International Conference on Medicinal Chemistry, 5-6 Oktober 2017, Institut Teknologi Bandung.

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Abstract

ABSTRACT Quantitative Structure Activity Relationship (QSAR) has important role in drug development that is improving efficiency on next research to determine new derivatives which are more potent, safer, and have good absorption when consumed. In this research we used N’-Ethyl-N’-Phenyl-N-Benzoylthiourea and 12 derivatives which have anticancer activity based on in silico test. Then, we conducted their relationship analysis of physicochemical properties (lipophilic, electronic, and steric) to in silico prediction of activity, toxicity, and bioavailability to obtain the best QSAR equation. QSAR equation was determined by linear and non linier regression using statistic program of SPSS 20.0. The result showed that activity prediction (Log 1/RS, from docking on RR receptor PDB ID: 2EUD) with the best QSAR equation: Log 1/RS = 0,118 Mw + 22,994 pKa + 0,022 tPSA2 – 2,590 tPSA -270,960 (n = 13; R = 0,949; SE = 2,054; F = 18,150; Sig = 0,000), toxicity prediction (Log 1/LD-50, ACD/I-Lab prediction) with the best QSAR equation: Log 1/(LD-50 Mouse oral) = - 4,527 Mw – 0,496 tPSA2 + 57,150 tPSA + 744,724 (n = 13; R = 0,925; SE = 61,569; F = 17,846; Sig = 0,000), and bioavailability prediction (Log1/F, ACD/I-Lab prediction) with the best QSAR equation: Log 1/F = - 0,006 Mw - 0,003 tPSA – 2,554 (n = 13; R = 0,802; SE = 0,132; F = 9,006; Sig = 0,006). Furthermore, all of the best equation can be used to develop new compounds as anticancer agent. Keywords: QSAR, N’-Ethyl-N’-Phenyl-N-Benzoylthiourea, Anticancer, In Silico

Item Type: Conference or Workshop Item (Speech)
Uncontrolled Keywords: QSAR, N’ - Ethyl - N’ - Phenyl - N - Benzoyl thiourea, Anticancer, In Silico
Subjects: R Medicine > RS Pharmacy and materia medica
Divisions: Faculty of Pharmacy > Department of Pharmacy
Depositing User: Dini Kesuma
Date Deposited: 16 Nov 2017 00:46
Last Modified: 16 Nov 2017 00:46
URI: http://repository.ubaya.ac.id/id/eprint/31142

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