BIOINFORMATICS STUDY OF NATURAL COMPOUNDS WITH PREDICTABLE ANTI-ALZHEIMER EFFECTS VERSUS DONEPEZIL

CĂTĂLINA ȘOGOR*#, LAURA MANOLIU*, SPERANȚA AVRAM

Department of Anatomy, Animal Physiology and Biophysics, Faculty of Biology, University of Bucharest, 36-46 M. Kogălniceanu blvd, 050107, Bucharest, România, *equal contribution

Alzheimer’s disease is considered a severe, irreversible and progressive disorder with important cognitive and behavioral impairments. At present, the pharmacological management in Alzheimer disease is based on a few clinical approved drugs – memantine, donepezil, rivastigmine – with unclear molecular mechanisms, but severe reported side effects. Here, we present bioinformatics and cheminformatics tools in order to identify relevant structure-biological activity relationships of some natural compounds with possible anti-Alzheimer’s disease activity. Molecular descriptors and pharmacokinetics profiles of resveratrol, kaempferol and ginkgolide B were calculated and evaluated against donepezil similar features.

Key words: Alzheimer’s disease, donepezil, kaempferol, ginkgolide B), resveratrol, blood-brain barrier (BBB), central nervous system (CNS).

#Corresponding author’s e-mail: catalina.sogor@gmail.com

 

Full text: PDF