Life of a Computational Chemist (Towards a better Ibuprofen with less side effects and more potency) @dadoyen2

in Proof of Brain2 months ago (edited)

Ibuprofen

Ibuprofen belongs to the class of drug known as Non-steroidal Anti-inflammatory Drug (NSAID), other drugs in the same class include Aspirin and Naproxen. They are analgesic and anti-inflammatory drug. Ibuprofen works effectively by blocking the cyclooxygenase (COX1 and COX2) enzymes which is responsible for the synthesis of prostaglandin. Human feel pains when the enzyme(COX1 and COX2) synthesize prostaglandin and the work of Ibuprofen is to block this enzyme so that prostaglandin can't be synthesized thereby reduce pain.
Ibuprofen is associated with many side effects which include Ulcer,kidney disease, and stomach bleeding. In order to reduce this side effects, we are trying to change the derivative of Ibuprofen and then check the activity via Computational study.
The structure of Ibuprofen is shown below

download (8).png
As seen from the structure, it contain a carbonxylic group and methy group.. Changing the group to another derivatives such as NH3,NO2,OH and others can definitely Increase the reactivity and decrease the side effects.

IMG_20210614_215143_1.jpg

The work is currently ongoing, result will be posted here as soon as the work is finished. We Aim for better Ibuprofen
Proudly a Computational Chemist!!!


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Does we currently known the reasons/mechanisms, why the Ibuprofen cause such side effects?