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Structure-Based Virtual Screening of Phytochemical for Dopamine D2 Receptor Ligands as Future Antipsychotics:An Ayur-Informatics Approach


Affiliations
1 Centre for Biosciences and Clinical Research, School of Biosciences, Apeejay Stya University, Sohna-Gurgaon, 122103, India
2 Himalayan Institute of Medical Sciences, Swami Rama Himalayan University, Jolly Grant, Dehradhun- 248016, India
 

Background: Schizophrenia is a severe mental disorder, which affects more than 21 million people globally. This disease is characterized by distortions in thinking, emotions, perception, and behavior. There is no cure for schizophrenia till date; dysregulation of the dopaminergic system is etiologic for schizophrenia. The treatment involves the use of antipsychotic drugs that act by blocking the dopamine receptor thus help in elevating the symptoms. Methods: In this study molecular docking method was used to explore the binding mechanism of phytochemicals present in Ayurveda medicinal herbs that are being traditionally used for the treatment of mental condition like Schizophrenia. Natural products have historically & continuously been explored for novel promising leads in pharmaceutical development. Results: Screening of natural compounds like Withaferin A, Withanolide, Rutin and Reserpine against dopamine receptor (D2) showed very promising results. These compounds have a higher docking score in comparison with already marketed antipsychotic drug. Conclusion: Phytochemicals screened in this study can be investigated further for their role as antipsychotics. This study highlights the importance of traditional Indian medicine system “Ayurveda” in finding the possible hits that can be used for the treatment of Schizophrenia.

Keywords

Dopamine Receptor D2, Schizophrenia, Ayurveda, AutoDock Vina, Virtual Screening, Molecular Docking, Medicinal Plants, Ligand Receptor Interaction, Ayur-Informatics.
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  • Structure-Based Virtual Screening of Phytochemical for Dopamine D2 Receptor Ligands as Future Antipsychotics:An Ayur-Informatics Approach

Abstract Views: 533  |  PDF Views: 210

Authors

Lovnish Thakur
Centre for Biosciences and Clinical Research, School of Biosciences, Apeejay Stya University, Sohna-Gurgaon, 122103, India
Nikku Yadav
Himalayan Institute of Medical Sciences, Swami Rama Himalayan University, Jolly Grant, Dehradhun- 248016, India

Abstract


Background: Schizophrenia is a severe mental disorder, which affects more than 21 million people globally. This disease is characterized by distortions in thinking, emotions, perception, and behavior. There is no cure for schizophrenia till date; dysregulation of the dopaminergic system is etiologic for schizophrenia. The treatment involves the use of antipsychotic drugs that act by blocking the dopamine receptor thus help in elevating the symptoms. Methods: In this study molecular docking method was used to explore the binding mechanism of phytochemicals present in Ayurveda medicinal herbs that are being traditionally used for the treatment of mental condition like Schizophrenia. Natural products have historically & continuously been explored for novel promising leads in pharmaceutical development. Results: Screening of natural compounds like Withaferin A, Withanolide, Rutin and Reserpine against dopamine receptor (D2) showed very promising results. These compounds have a higher docking score in comparison with already marketed antipsychotic drug. Conclusion: Phytochemicals screened in this study can be investigated further for their role as antipsychotics. This study highlights the importance of traditional Indian medicine system “Ayurveda” in finding the possible hits that can be used for the treatment of Schizophrenia.

Keywords


Dopamine Receptor D2, Schizophrenia, Ayurveda, AutoDock Vina, Virtual Screening, Molecular Docking, Medicinal Plants, Ligand Receptor Interaction, Ayur-Informatics.

References