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UNIVERSITY OF BUCHAREST
FACULTY OF PHYSICS Guest
2024-11-23 17:39 |
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Conference: Bucharest University Faculty of Physics 2019 Meeting
Section: Biophysics; Medical Physics
Title:
Bioinformatics methods applicable to Alzheimer's disease
Authors:
Cătălina ȘOGOR (1), Speranța AVRAM (1,2)
Affiliation:
1) Faculty of Biology, University of Bucharest, Splaiul Independenței 91-95, Bucharest, Romania
2) Department of Anatomy, Animal Physiology and Biophysics, Faculty of Biology, University of Bucharest, Splaiul Independenței 91-95, Bucharest, Romania
E-mail
catalina.sogor@gmail.com
Keywords:
Alzheimer disease, bioinformatics, natural compounds, Lipinski rule, toxicity, molecular targets.
Abstract:
This topic was chosen in order to test whether various natural compounds, mentioned in the scientific literature, could be active substances in new drugs for Alzheimer's pathology.
The main purpose of this study is to identify new pharmacological substances for Alzheimer's disease from the sphere of natural compounds so as to reduce side effects. The present work is limited to in silico testing of selected compounds.
In our study we focused on: resveratrol, thujone, kampferol, luteolin and piceatanol. In order to be eloquent, we compared the values of the natural compounds with the results of the synthesis compounds used as a treatment for Alzheimer’s disease.
We performed molecular modeling using the MolInspiration tool. We obtained information on molecular descriptors such as LogP, TPSA, MW, volume, number of rotatable bonds, information on the compliance with the Lipinski rule and the donor-acceptor character of the molecules.
The molecular mechanisms of the natural compounds were also predicted by both MolInspiration and ExPasy in order to identify new molecular targets on which the studied compounds could act. In addition, we identified similar structures to the natural compounds and predicted their potential behavior based on structural similarity.
The properties of ADMET have been calculated so to identify the ability of the tested natural compounds to cross the blood-brain barrier, to be absorbed at the intrinsic level, as well as their toxicity.
References:
1)Avram S., Mernea M., Bagci E., Hritcu L., Borcan L. C., Mihailescu D. F. „Advanced Structure-activity Relationships Applied to Mentha spicata L. Subsp. spicata Essential Oil Compounds as AChE and NMDA Ligands, in Comparison with Donepezil, Galantamine and Memantine – New Approach in Brain Disorders Pharmacology.” CNS & Neurological Disorders - Drug Targets, 2017: 16(7):800-811.
2) Kalaria R. N., Maestre G. E., Arizaga R., Friedland R. P., Galasko D., Hall K., Luchsinger J. A., Ogunniyi A., Perry E. K., Potocnik F., Prince M., Stewart R., Wimo A., Zhang Z. X., Antuono P., and World Federation of Neurology Dementia Research Group. „Alzheimer's disease and vascular dementia in developing countries: prevalence, management, and risk factors.” Lancet Neurol., 2008: 7(9):812-26
3)Martin J. B. „The integration of neurology, psychiatry, and neuroscience in the 21st century.” Am. J. Psychiatry, 2002: 159(5):695-704.
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