Geometry Optimization, Molecular Docking and ADMET Studies of Echimidine Molecule

Bilge Bıçak

doi:10.17776/csj.1483156

EN

Geometry Optimization, Molecular Docking and ADMET Studies of Echimidine Molecule

Abstract

Plants are an important food group that has been used as a source of nutrition and healing from past to present. Plants contain secondary metabolites that are still under investigation in drug development studies. Alkaloids, which are secondary metabolites, have antioxidant and antibacterial properties as well as therapeutic potential in various diseases such as Alzheimer's disease. Acetylcholinesterase (AChE) inhibitors come to the fore in the treatment strategy of Alzheimer's disease. Echimidine, a pyrrolizidine alkaloid, is an important compound known to be active in AChE inhibition. Molecular docking method has an important place in elucidating biochemical processes by examining the interactions of drugs or drug candidates with the receptors targeted for the disease. Additionally, information on the absorption, distribution, metabolism, excretion, and toxicity (ADMET) of drug candidate molecules is important in drug development studies. In this study, echimidine molecule was optimized, the molecular docking study was carried out with AChE and the interaction types, binding profile, and binding affinity of echimidine was determined. ADMET analysis of echimidine was also realized to estimate its drug potential. With this study, geometry optimization of the molecule, elucidation of its interactions with AChE, and prediction of its pharmacokinetic properties were achieved for the first time.

Keywords

Thanks

I would like to thank the editor and referees for their contributions to the review and evaluation of the manuscript.

References

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Details

Primary Language

English

Subjects

Atomic and Molecular Physics

Journal Section

Research Article

Authors

Bilge Bıçak ^*
0000-0003-1147-006X
Türkiye

Publication Date

September 30, 2024

Submission Date

May 13, 2024

Acceptance Date

August 12, 2024

Published in Issue

Year 2024 Volume: 45 Number: 3

DOI

https://doi.org/10.17776/csj.1483156

IZ

https://izlik.org/JA25PG72AG

Cite

RIS / Bibtex

APA

Bıçak, B. (2024). Geometry Optimization, Molecular Docking and ADMET Studies of Echimidine Molecule. Cumhuriyet Science Journal, 45(3), 591-597. https://doi.org/10.17776/csj.1483156

Öz

Geometry Optimization, Molecular Docking and ADMET Studies of Echimidine Molecule

Abstract

Keywords

Thanks

References

Details

Primary Language

Subjects

Journal Section

Authors

Publication Date

Submission Date

Acceptance Date

Published in Issue

DOI

IZ

Cite