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Computation-based experimentation: Identification of piperazine containing antidepressants
Saman Usmani1, Nousheen Mushtaq2, Zaheer Ul-Haq3
1Department of Pharmaceutical Chemistry, Faculty of Pharmacy & Pharmaceutical Sciences, University of Karachi, Pakistan/ Institute of Pharmaceutical Sciences (IPS), Jinnah Sindh Medical University (JSMU).
Pakistan Journal of Pharmaceutical Sciences
|October 4, 2021
Summary
Researchers computationally screened piperazine compounds for depression treatment. Promising candidates, I15 and I21, showed significant in vitro inhibition of Monoamine Oxidase (MAO), suggesting potential antidepressant activity.
Area of Science:
- Medicinal Chemistry
- Computational Chemistry
- Neuroscience
Background:
- Depression is a global health burden affecting over 264 million people worldwide.
- Monoamine oxidase inhibitors (MAOIs) are effective treatments for depression and related disorders.
- Developing novel MAOIs is crucial for improving mental health treatment options.
Purpose of the Study:
- To computationally predict the mono-amine inhibitory potential of novel piperazine-based compounds.
- To identify lead compounds for the treatment of depression.
- To evaluate the blood-brain barrier permeability of potential drug candidates.
Main Methods:
- A multistep virtual screening protocol was employed using MOE software.
- Pharmacophore modeling, molecular docking, and Quantitative Structure-Activity Relationship (QSAR) analyses were performed.
- ADME properties were predicted to assess blood-brain barrier penetration.
Main Results:
- QSAR analysis identified specific piperazine compounds with high predicted enzyme inhibition.
- Synthesized compounds (I15 and I21) were validated experimentally.
- Both compounds demonstrated significant in vitro inhibitory activity against Monoamine Oxidase.
Conclusions:
- In silico methods successfully predicted the MAO inhibitory potential of piperazine derivatives.
- Compounds I15 and I21 show promise as novel therapeutic agents for depression.
- Further investigation into these compounds could lead to new antidepressant drugs.
