In Silico Study of Novel Ketorolac as selective Cyclooxygenase-2 (COX-2)

  • Tanaya Jati Dharma Dewi Universitas Islam Negeri Maulana Malik Ibrahim

Abstract

Ketorolac is a non-selective non-steroidal anti-inflammatory drug (NSAID). Ketorolac works by inhibiting the enzymes Cyclooxygenase-1 (COX-1) and Cyclooxygenase-2(COX-2). Because it also interacts with it, it gives several side effects, especially on digestion. This study aimed to design and obtain a novel ketorolac, a modification of the ketorolac compound that is selective and does not interact with it. Modify the structure by adding a substituent at the para position in the benzene ring. The method was carried out in silico with molecular docking. Predictions were made from the physicochemical properties, ADME as a pharmacokinetic profile, and its toxicity using pkCSM and Protox online. The results showed that compound J had a better affinity than ketorolac for the Cyclooxygenase-2(COX-2) receptor and had no affinity for the Cyclooxygenase-1 (COX-1) receptor because it showed a positive docking score. Still, on the other hand, it showed different results. lack of adherence to Lipinski's 5th law as a physicochemical basis and provides predictions of hepatotoxicity

Author Biography

Tanaya Jati Dharma Dewi, Universitas Islam Negeri Maulana Malik Ibrahim

Department of Pharmacy, Faculty of Medicine and Health Science,Universitas Islam Negeri Maulana Malik Ibrahim Malang, Malang, Indonesia

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Published
2022-12-05
How to Cite
DEWI, Tanaya Jati Dharma. In Silico Study of Novel Ketorolac as selective Cyclooxygenase-2 (COX-2). Proceeding Annual Symposium on Hajj and Umrah Medicine, [S.l.], v. 1, p. 93-107, dec. 2022. ISSN 2987-548X. Available at: <http://conferences.uin-malang.ac.id/index.php/anshar/article/view/2138>. Date accessed: 26 may 2024. doi: https://doi.org/10.18860/anshar.v1i0.2138.