Affiliation:
1. Psychopharmacology Laboratory, Institute of Drugs and Medicines Research, Federal University of Paraíba, 58051-
085, Via Ipê Amarelo, S/N, João Pessoa, Paraíba, Brazil
2. Cheminformatics Laboratory, Institute of Drugs and Medicines
Research, Federal University of Paraíba, 58051-900, Via Ipê Amarelo, S/N, João Pessoa, Paraíba, Brazil
Abstract
Abstract:
Alzheimer's and Parkinson's are neurodegenerative disorders that affect a great number of
people around the world, seriously compromising the quality of life of individuals, due to motor and
cognitive damage. In these diseases, pharmacological treatment is used only to alleviate symptoms.
This emphasizes the need to discover alternative molecules for use in prevention. Using Molecular
Docking, this review aimed to evaluate the anti-Alzheimer’s and anti-Parkinson’s activity of linalool
and citronellal, as well as their derivatives. Before performing Molecular Docking simulations, the
compounds’ pharmacokinetic characteristics were evaluated. For Molecular Docking, 7 chemical
compounds derived from citronellal, and 10 compounds derived from linalool, and molecular targets
involved in Alzheimer's and Parkinson's pathophysiology were selected. According to the Lipinski
rules, the compounds under study presented good oral absorption and bioavailability. For toxicity, some
tissue irritability was observed. For Parkinson-related targets, the citronellal and linalool derived compounds
revealed excellent energetic affinity for α-Synuclein, Adenosine Receptors, Monoamine Oxidase
(MAO), and Dopamine D1 receptor proteins. For Alzheimer disease targets, only linalool and its derivatives
presented promise against BACE enzyme activity. The compounds studied presented high probability
of modulatory activity against the disease targets under study, and are potential candidates for
future drugs.
Methodology:
Before performing Molecular Docking simulations, the compounds’ pharmacokinetic
characteristics were evaluated. For Molecular Docking, 7 chemical compounds derived from citron-
ellal, and 10 compounds derived from linalool, and molecular targets involved in Alzheimer's and
Parkinson's pathophysiology were selected.
Results:
According to the Lipinski rules, the compounds under study presented good oral absorption and bioavailability. For toxicity, some tissue irritability was observed. For Parkinson-related targets, the citronellal and linalool derived compounds revealed excellent energetic affinity for α-Synuclein, Adenosine Receptors, Monoamine Oxidase (MAO), and Dopamine D1 receptor proteins. For Alzheimer disease targets, only linalool and its derivatives presented promise against BACE enzyme activity.
Conclusion:
The compounds studied presented high probability of modulatory activity against the dis-
ease targets under study, and are potential candidates for future drugs.
Publisher
Bentham Science Publishers Ltd.
Subject
Pharmacology (medical),Psychiatry and Mental health,Neurology (clinical),Neurology,Pharmacology,General Medicine
Cited by
8 articles.
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