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RMJ. 2011; 36(3): 238-241

Molecular Docking helps in understanding the action of Paracetamol (acetaminophen): an approach towards finding a better COX2 inhibitor.

Muhammad Asif Qureshi, Taha Junaid Khan, Muhammad Saquib Qureshi.

Background: Paracetamol is a very commonly used analgesic and antipyretic. Even after more than a century of discovery, its exact mechanism of action is still unclear. Consensus exists that paracetamol acts by inhibiting cyclooxygenases (COXs), but which isoform is specifically inhibited, remains debated. In humans, there are various COX isoforms including COX1 and COX2 amongst others. COX2 is an inducible isoform which is involved in several pathological conditions including inflammation, preneoplasia and neoplasia. Several COX2-inhibitors have been designed till date but almost all are associated with adverse side effects. Any drug able to replace them will therefore be a benchmark in pharmaceutics. Whether Paracetamol can be used as a COX2 inhibitor or not, is a major pharmacological enigma.
Objective: To test paracetamol binding to various COX isoforms in order to identify its potential use as a COX2 inhibitor.
Method: We used Bioinformatics to perform molecular docking of paracetamol with various COX-isoforms. Such approaches of drug-substrate associations are recently being emerged as a very powerful tool in the field of pharmaceutics.
Results: Our results show strongest binding of paracetamol with COX2 (E-value = -165.9) as compared to COX1 (E-value = -160.9) and COX3 (E-value = -149).
Conclusion: In light of our results, we propose Paracetamol as a potential COX2 inhibitor, a hypothesis that is worth testing to override the side effects caused by using currently available COX2-inhibitors. We therefore highlight the necessity of further studies to explore the use of paracetamol as an effective COX2-inhibitor.

Key words: COX2 inhibitor, drug designing, molecular docking, paracetamol

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