In Silico Analysis and Docking Study of the Active Phyto Compounds of Ginkgo Biloba Against Alzheimer’s Amyloid-Beta Protein

Year : 2023 | Volume :01 | Issue : 02 | Page : 17-30
By

    Suveena Rai

  1. Shubham Wanarase

  1. Student, Department of Bioinformatics, BioNome, Bengaluru, Karnataka, India
  2. Student, Department of Bioinformatics, BioNome, Bengaluru, Karnataka, India

Abstract

Objective: Alzheimer’s disease, an age-related progressive neurological condition, arises due to the accumulation of amyloid-beta protein within the brain. In this study, an attempt was made to explore the potential of natural compounds derived from Ginkgo, known for their diverse medicinal properties, in the prevention of the disorder by employing molecular docking techniques, conducting drug-likeness prediction assessments, and performing ADME analysis. Methods: Amyloid beta protein was retrieved from the PDB database. The ligands present on the leaf of the Ginkgo biloba plant were chosen based on previously existing studies in this domain. The compounds that had the potential to disrupt docking interactions and the ligands exhibiting weak binding affinity were eliminated. Subsequently, docking calculations were conducted using the PyRx tool. To assess the absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties, as well as druglikeness, an ADME and drug-likeness analysis was carried out employing the Swiss-ADME and ADMET Lab web server. Results: According to the docking results, Amentoflavone, Ginkgetin, Sciadopitysin, Bilobetin, Isoginkgetin, Kaempferol, and 6-Hydroxykynurenic acid had the highest binding affinities. Moreover, analysis of the ADMET profile and drug-likeness prediction revealed that Kaempferol and 6-Hydroxykynurenic acid were safe and possessed drug-like properties among these seven compounds. Conclusion: The present study suggests that Kaempferol and 6- Hydroxykynurenic acid have specific binding affinity and they could be effective against the amyloid beta protein. Also, these compounds can be used in therapeutic strategies against Alzheimer’s disease.

Keywords: Amyloid-beta protein, alzheimer’s disease, ginko biloba, molecular docking, ADME

[This article belongs to International Journal of Cell Biology and Cellular Functions(ijcbcf)]

How to cite this article: Suveena Rai, Shubham Wanarase In Silico Analysis and Docking Study of the Active Phyto Compounds of Ginkgo Biloba Against Alzheimer’s Amyloid-Beta Protein ijcbcf 2023; 01:17-30
How to cite this URL: Suveena Rai, Shubham Wanarase In Silico Analysis and Docking Study of the Active Phyto Compounds of Ginkgo Biloba Against Alzheimer’s Amyloid-Beta Protein ijcbcf 2023 {cited 2023 Sep 13};01:17-30. Available from: https://journals.stmjournals.com/ijcbcf/article=2023/view=117757


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Regular Issue Subscription Original Research
Volume 01
Issue 02
Received June 4, 2023
Accepted August 14, 2023
Published September 13, 2023