What is it about?

This research paper aimed to find key molecular interactions that confers to the selectivity of some coumarin isomers towards MAO-B isoform, a key enzyme involved in the metabolism of dopamine that is crucial for the management of Parkinson's disease symptoms.

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Why is it important?

Currently, a lot of compounds fail during the clinical trials for many reasons such as the lack of selectivity towards the desired therapeutic target or poor pharmacokinetic profile. Hence, it is important to employ computational studies as they are cost-effective to help accelerate the drug discovery process and increase the success rate of drugs.


The molecular interactions that were found in common between some coumarin derivatives could be exploited to further optimize drugs based on the coumarin scaffold to increase their selectivity towards MAO-B.

Dr. Yassir Boulaamane

Read the Original

This page is a summary of: Structural exploration of selected C6 and C7-substituted coumarin isomers as selective MAO-B inhibitors, Journal of Biomolecular Structure and Dynamics, February 2022, Taylor & Francis,
DOI: 10.1080/07391102.2022.2033643.
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