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A Combined Molecular Docking Analysis of The Phytochemicals of Ginkgo biloba against The Parkin Protein Target (Autoinhibited Parkin Catalytic Domain)
Abstract
This study's goal is to evaluate the specific therapeutic targets for Parkinson's disease (PDB ID: 4BM9) using molecular docking simulation and ADME analysis against bilobalide, quercetin, ginkgolide B, and protocatechuic acid (3,4-Dihydroxybenzoic acid). The Protein Data Base was used to extract the
protein's three-dimensional structure, and the PubChem database was used to retrieve the ligands. Using Auto-Dock Tools-1.5.7, a molecular docking simulation of the compounds was carried out. Since none of the compounds in the current study violated the Lipinski filter's and ADME parameters during
the drug-likeness analysis conducted utilising the Swiss-Adme web server, they are notable agents for bio-activities. The findings indicate that the substances (Bilobalide, Quercetin, Ginkgolide B, and protocatechuic acid) may one day be used to treat Parkinson's disease. To validate the findings of this
in silico study and to analyse the processes of what they do and other pharmacological effects, experimental studies and clinical evaluations are advised. These substances' scaffolds can also be modified to improve the minor drawbacks and have superior qualities as potential CNS medication lead
candidates.
References
Bilobalide inhibits 6-OHDA-induced activation of NF-κB and loss of dopaminergic neurons in rat substantia nigra1. Ling-Yun LI, Xi-lin ZHAO, Xi-feng FEI, Zhen-lun GU, Zheng-hong QIN, Zhong-qin LIANG2 Department of Pharmacology, Soochow University School of Medicine, Laboratory of Aging and Nervous Diseases, Soochow University School of Medicine, Suzhou 215123, China
Neuroprotective Effect of Quercetin Against the Detrimental Effects of LPS in the Adult Mouse Brain. Amjad Khan, Tahir Ali, Shafiq Ur Rehman, Muhammad Sohail Khan, Sayed Ibrar Alam, Muhammad Ikram, Tahir Muhammad, Kamran Saeed, Haroon Badshah, and Myeong Ok Kim*
Protective Effect of Ginkgolide B on Dopaminergic Neurons and Expression of Neuroinflammatory Factors in 6-OHDA-Induced Parkinson’s Disease Mice. Jiang, Yan; Liu, Yi;, Ding, Chenbio; Feng, Xiaojun. Journal of Biomaterials and Tissue Engineering, Volume 10, number 9, September 2020, pp. 1312-1317(6)
Neuroprotective Activity of Protocatechuic Acid (3,4-Dihydroxybenzoic Acid) to Treat Parkinson’s Disease. Jagatheesh Kaliaperumal1, Satguru Dulari2, A. Pandurangan3, Mahendra Singh Rathore4, Amit Mittal5, Md. Shamshir Alam6
PyMol - The PyMol Molecular Graphics System, Schrodinger LLC. https://pymol.org/2/
FT Site: high accuracy detection of ligand binding sites on unbound protein structures. Ngan CH, Hall DR, Zerbe BS, Grove LE, Kozakov D, et al. (2012) Bioinformatics. 28(2): 286-287.
Lipinski CA (2005) Lead and drug-like compounds: the rule-of-five revolution. Drug Discov Today Technol 1(4): 337-341.
Glide: a new approach for rapid accurate docking and scoring 1 Friesner RA, Banks JL, Murphy RB, Halgren TA, Klicic JJ, et al. (2004),. J Med Chem 47(7): 1739-1749.
Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein-Ligand Complexes. Friesner RA, Murphy RB, Repasky MP, Frye LL, Greenwood JR, et al. (2006) J Med Chem 49(21): 6177-6196. 10. The neurobiology of stress management. Neuroendocrinol Lett 2010;31:19-39 Esch T, Stefano GB. 11. The dopamine D4 receptors and mechanisms of antipsychotic atypicality. Prog Neuropsychopharmacol Biol Psychiatry 2003;27:1091-9, Wong AH, Van Tol HH. 12. Estimation of blood-brain barrier crossing of drugs using molecular size and shape, and H-bonding descriptors. J Drug Target 1998;6:151-65, van de Waterbeemd H, Camenisch G, Folkers G, Chretien JR, Raevsky OA 13. Neurorestoratologic strategies and mechanisms in the nervous system. Biomed Res Int 2015;2015:163170, Feng S
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