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Quantum Chemical Investigation, Drug-Likeness and Molecular Docking Studies on Galangin as Alpha-Synuclein Regulator for the Treatment of Parkinson’s Disease

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Abstract

Globally the leading source of disability is neurological disorder. The chronic, complex and rapidly progressive neurological disorder in the world is Parkinson's disease (PD). PD is an age based neurodegenerative disorder. According to previous report the number of people with Parkinson’s disease has doubled from 1995 to 2015, to above 6 million. The protein α-synuclein has been strongly associated with the pathogenesis of Parkinson’s disease. α-synuclein plays a neuropathological role in the dysfunction of dopamine neurons in Parkinson’s disease. Here, we designed a structure-based drug galangin as an effective α-synuclein regulator, naturally occurring flavonoid, plants and traditional Chinese medicines. The present study was aimed to analyze the quantum chemical with the basis set of B3YLP/6–311 +  + G (d,p) and molecular docking studies to find the binding efficiency of target protein and ligand molecule and determine the physiochemical and ADMET properties of galangin. Density function theory revealed the structural geometry, vibrational spectrum and the stability and reactivity of the lead molecule galangin. Molecular Docking score reveals that galangin showed a good binding efficiency of -9.4 kcal/mol at the active site of α-synuclein and RC plot analysis showed that the interacted protein and ligand had a stable-linkage, which suggests galangin a potential candidate for further development of drug in-vitro and in-vivo against Parkinson’s disease.

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Authors and Affiliations

  1. Department of Bioinformatics, School of Distance Education, Bharathiar University, Coimbatore, Tamil Nadu, India

    Mohana Priya

  2. Department of Biotechnology, Kalasalingam Academy of Research and Education, Krishnankoil, Tamil Nadu, India

    Azar Zochedh

  3. Department of Biotechnology, Kamaraj College of Engineering and Technology, Madurai, Tamil Nadu, India

    Karthick Arumugam

  4. Condensed Matter Physics Laboratory, Department of Physics, Kalasalingam Academy of Research and Education, Krishnankoil, Tamil Nadu, India

    Asath Bahadur Sultan

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Contributions

The work was carried out in collaboration among all authors. Quantum chemical investigation and analysis was performed by ABS and AZ. The Molecular docking and Drug-likeness investigation was performed by MP and analyzed by KA. RC plot analysis was performed by AZ. Validation of the manuscript was done by ABS and AZ. All authors read and approved the final manuscript.

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Correspondence to Azar Zochedh.

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Priya, M., Zochedh, A., Arumugam, K. et al. Quantum Chemical Investigation, Drug-Likeness and Molecular Docking Studies on Galangin as Alpha-Synuclein Regulator for the Treatment of Parkinson’s Disease. Chemistry Africa 6, 287–309 (2023). https://doi.org/10.1007/s42250-022-00508-z

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