Computational Studies Applied to Linalool and Citronellal Derivatives Against Alzheimer's and Parkinson's Disorders: A Review with Experimental Approach

Author:

da Silva Pablo Rayff1,de Andrade Jéssica Cabral1,de Sousa Natália Ferreira2,Ribeiro Portela Anne Caroline1,Oliveira Pires Hugo Fernandes1,Bezerra Remígio Maria Caroline Rodrigues1,Alves Danielle da Nóbrega1,de Andrade Humberto Hugo Nunes1,Dias Arthur Lins1,da Silva Stiebbe Salvadori Mirian Graciela1,de Oliveira Golzio Adriana Maria Fernandes1,de Castro Ricardo Dias1,Scotti Marcus T.2,Bezerra Felipe Cícero Francisco1,de Almeida Reinaldo Nóbrega1,Scotti Luciana2

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

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