Pemodelan Molekul, Sintesis dan Penentuan Aktivitas Antineoplastik 1-(4-Trifluorometilbenzoiloksi)Urea

  • SUKO HARDJONO UNIVERSITAS AIRLANGGA

Abstract

To design new drugs, physical-chemical characteristics of drug molecules can be predicted by in silico test before drugs are synthesized. Ribonucleotide reductase is the main target or receptor of antineoplastic compounds such as hydroxyurea (HU) and its derivatives like 1-(4-trifluoromethylbenzoyloxy)urea or 4-CF3BOU. This compound forms a complex with crystal structure of ribonucleotide reductase I enzyme, which is 2EUD. The hydrogen bond and bond energy in the form of rerank score from both complexes was calculated with Molegro program. Theoretically, compound activity is indicated by rerank score. The compound whose rerank score is small is predicted to have greater activity. The activity of 4-CF3BOU was found to be greater than HU. The reaction mechanism of synthesis 4-CF3BOU was the substitution of nucleophilic hydroxyl group from HU to carbonyl group of 4–trifluoromethylbenzoyl chloride (4-CF3BCl). Purity test was conducted using TLC and melting point. Structure identification was performed based on the spectra of UV-VIS, FT-IR, H/C-NMR and MS. In this study, 4-CF3BOU was discovered to have antineoplastic activity with the IC50 value of 82.37 μg/mL and was tested towards HeLa cells. On the other hand, HU had the IC50 value of 430.21 μg/mL. The antineoplastic activity of 4-CF3BOU was greater than HU.

Published
2017-09-04
How to Cite
HARDJONO, SUKO. Pemodelan Molekul, Sintesis dan Penentuan Aktivitas Antineoplastik 1-(4-Trifluorometilbenzoiloksi)Urea. JURNAL ILMU KEFARMASIAN INDONESIA, [S.l.], v. 14, n. 1, p. 62-65, sep. 2017. ISSN 2614-6495. Available at: <http://jifi.farmasi.univpancasila.ac.id/index.php/jifi/article/view/52>. Date accessed: 05 nov. 2024.
Citation Formats
Issue
Vol 14 No 1 (2016): JIFI
Section
Articles
License

Licencing
All articles in Jurnal Ilmu Kefarmasian Indonesia are an open-access article, distributed under the terms of the Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License which permits unrestricted non-commercial used, distribution and reproduction in any medium.

This licence applies to Author(s) and Public Reader means that the users mays :

  • SHARE:
    copy and redistribute the article in any medium or format
  • ADAPT:
    remix, transform, and build upon the article (eg.: to produce a new research work and, possibly, a new publication)
  • ALIKE:
    If you remix, transform, or build upon the article, you must distribute your contributions under the same license as the original.
  • NO ADDITIONAL RESTRICTIONS:
    You may not apply legal terms or technological measures that legally restrict others from doing anything the license permits.

It does however mean that when you use it you must:

  • ATTRIBUTION: You must give appropriate credit to both the Author(s) and the journal, provide a link to the license, and indicate if changes were made. You may do so in any reasonable manner, but not in any way that suggests the licensor endorses you or your use.

You may not:

  • NONCOMMERCIAL: You may not use the article for commercial purposes.

Creative Commons License

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