Design and Molecular Docking Studies of Quinazoline Derivatives as Antiproliferation
| Autor: | Anita Puspa Widiyana, Galih Satrio Putra, Luthfi Ahmad Muchlashi, Mellany Ika Sulistyowaty, Tutuk Budiati |
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| Jazyk: | indonéština |
| Rok vydání: | 2018 |
| Předmět: | |
| Zdroj: | Jurnal Farmasi dan Ilmu Kefarmasian Indonesia, Vol 3, Iss 2, Pp 44-48 (2018) |
| Druh dokumentu: | article |
| ISSN: | 2406-9388 2580-8303 |
| DOI: | 10.20473/jfiki.v3i22016.44-48 |
| Popis: | Background: Nowadays, a lot of new active substances as anticancer agents have been developed. One of the protein targets of anticancer is selective cyclooxygenase-2 (COX-2). Selective COX-2 is the regulator of cell proliferation. Objective: In this research, quinazoline derivatives were used to design the anticancer agent through a selective COX-2 inhibition. The potential activity of quinazoline derivatives could be increased by substitution in position 2 and 3 of quinazolinone. Molecular docking of selective COX-2 inhibition was required to predict their antiproliferation activity. Methods: The molecular docking of quinazoline derivatives was carried out using Molegro Virtual Docker (MVD) Ver.5.5. Twenty-one of quinazoline derivatives were docked into selective COX-2 with PDB code 3LN1. The interaction was evaluated based on the re-ranked score comparison between quinazoline derivatives with co-crystallized ligand CEL_682. Celecoxib was used as the reference to this research. Results: The result indicated that 18 of 21 quinazoline derivatives showed the approximately re-ranked score -131.508 to -108.418 kcal/mol. Eight of these 18 new quinazoline derivatives have re-ranked score better than Celecoxib. Conclusions: In conclusion, 8 of the new quinazoline derivatives are feasible to be synthesize and performed their in vitro evaluation. |
| Databáze: | Directory of Open Access Journals |
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