Quantitative structure-cytotoxic activity relationship of phenylthiourea derivatives from ChemBL database on sirtuin-1 receptor by in silico

Anindi Lupita Nasyanka


Rational drug design becomes a necessity amid the development of drugs that are inefficient and time-consuming. Hansch's QSAR helps reduce these shortcomings supported by the role of biocomputation. Some of the roles of biocomputation that can be used include in silico testing and the availability of databases for new drug-receptor and ligand candidates. This study aims to determine the QSAR through the search for the best equations analyzed by ANOVA statistics between cytotoxic activity in silico (Log 1/c) anticancer compounds derived from phenylthiourea stored in the ChemBL database with lipophilic parameters (ALPP and AlogP) , electronic (ACDpKa), and its sterics (PMW). The best equation is obtained Log 1/c = -46,194 - 0,152 PMW- 3,769 ALogP - 1,336 ACDpKa with a value of N = 28; F = 20,866; r = 0,850;  P = 0,000; SE = 5.82160. In the future, this equation can be used to find other new phenylthiourea derivatives that have better cytotoxic activity.


QSAR; In silico, Phenylthiourea; Sirtuin-1

Full Text:



Blundell, T. L., Sibanda, B. L., Montalva, R. V., Brewerton, S., Chelliah, V., Worth, C. L., ... & Burke, D. (2006). Structural biology and bioinformatics in drug design: opportunities and challenges for target identification and lead discovery. Philosophical Transactional Royal Society Biological, 361, 413-423.

Chan, S. L., & Labute, P. (2010). Training a scoring function for the alignment of small molecules. Journal of Chemistry Informatics Modelling, 50(9), 1724–1735.

Cancer Index. (2012). GlobalCan. Retrieved February 5, 2019, from: http://www.cancerindex.org/Indonesia.

Hardjono, S. (2012). Modifikasi struktur 1-(benzoiloksi)urea dan hubungan Kuantitatif struktur-aktivitas sitotoksiknya. Doctoral’s Dissertation. University of Airlangga, Surabaya, Indonesia.

Li, L.., Wang, l., Li, L., Wang, Z., Ho, Y., McDonald, T., ... & Bhatia, R. (2012). Activation of p53 by SIRT1 Inhibition Enhances Elimination of CML Leukemia Stem Cells in Combination with Imatinib. Cancer Cell, 21(2), 266–281.

Mandal, S., Moudgil, M., & Mandal, S. K., (2009). Rational drug design. European Journal of Pharmacology, 625(1-3), 90–100.

McCarthy A. R., Pirrie, L., Hollick, J. J., Ronseaux, S., Campbell, J., Higgins, M., ... & Westwood, N. J. (2012). Synthesis and biological characterisation of sirtuin inhibitors based on the tenovins. Bioorganic & Medicinal Chemistry, 20(5) 1779–1793.

Martin, Y. C. (2010). Quantitative drug design: a critical introduction. CRC Press.

Plutín, A. M., Mocelo, R., Alvarez, A., Ramos, R., Castellano, E. E., Cominetti, M. R., ... & Batista, A. A. (2014). On the cytotoxic activity of Pd (II) complexes of N, N-disubstituted-N′-acyl thioureas. Journal of inorganic biochemistry, 134, 76-82.

World Health Organization, (2012). Cancer. Retrieved Juli 28, 2018, from http://www.who.int/mediacentre/factsheets/fs297/en/.

DOI: https://doi.org/10.22219/farmasains.v4i1.7745 | Abstract views : 128 | PDF views : 10 |

Copyright (c) 2019 Farmasains : Jurnal Farmasi dan Ilmu Kesehatan

Creative Commons License
This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.

Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 International License. View My Stats