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.
I would like to thank the editor and referees for their contributions to the review and evaluation of the manuscript.
Birincil Dil | İngilizce |
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Konular | Atom ve Molekül Fiziği |
Bölüm | Natural Sciences |
Yazarlar | |
Yayımlanma Tarihi | 30 Eylül 2024 |
Gönderilme Tarihi | 13 Mayıs 2024 |
Kabul Tarihi | 12 Ağustos 2024 |
Yayımlandığı Sayı | Yıl 2024Cilt: 45 Sayı: 3 |