Design and Molecular Docking Studies of Quinazoline Derivatives as Antiproliferation

Widiyana, Anita P; Putra, Galih S; Muclashi, Luthfi A

dc.contributor.author	Widiyana, Anita P
dc.contributor.author	Putra, Galih S
dc.contributor.author	Muclashi, Luthfi A
dc.date.accessioned	2021-10-11T06:15:28Z
dc.date.available	2021-10-11T06:15:28Z
dc.date.issued	2016-12-02
dc.identifier.issn	2580-8303
dc.identifier.uri	https://e-journal.unair.ac.id/JFIKI/article/view/7194
dc.identifier.uri	http://repository.unisma.ac.id/handle/123456789/1919
dc.description	[ARCHIVES] Copyright Article from: Jurnal Farmasi dan Ilmu Kefarmasian Indonesia (Fakultas Farmasi UNAIR-Surabaya)	en_US
dc.description.abstract	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.	en_US
dc.language.iso	en	en_US
dc.publisher	Fakultas Farmasi Universitas Airlangga	en_US
dc.relation.ispartofseries	Jurnal Farmasi dan Ilmu Kefarmasian Indonesia;Vol.3, Issue 2, Page 44-48
dc.subject	quinazoline derivative	en_US
dc.subject	molecular darling	en_US
dc.subject	selective COX-2	en_US
dc.subject	antipoliferation	en_US
dc.title	Design and Molecular Docking Studies of Quinazoline Derivatives as Antiproliferation	en_US
dc.type	Article	en_US