In silico study of novel ketorolac as selective Cyclooxygenase-2 (COX-2)

Dewi, Tanaya Jati Dharma (2022) In silico study of novel ketorolac as selective Cyclooxygenase-2 (COX-2). Presented at The 3rd Annual Symposium on Hajj and Umrah Medicine (ANSHAR) 2022, 22-23 Oct 2022, Malang, Indonesia.

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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

Item Type:	Conference (Paper)
Keywords:	novel ketorolac; in silico; COX-1; COX-2
Subjects:	03 CHEMICAL SCIENCES > 0304 Medicinal and Biomolecular Chemistry > 030402 Biomolecular Modelling and Design
Divisions:	Faculty of Medical and Health Sciences > Department of Pharmacy
Depositing User:	Tanaya Jati Dharma Dewi
Date Deposited:	16 Jun 2023 15:35

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