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

Pablo Rayff      da Silva; Jéssica Cabral      de Andrade; Natália Ferreira      de Sousa; Anne   Caroline   Ribeiro Portela; Hugo   Fernandes   Oliveira Pires; Maria Caroline   Rodrigues   Bezerra Remígio; Danielle   da Nóbrega   Alves; Humberto   Hugo Nunes   de Andrade; Arthur   Lins   Dias; Mirian   Graciela   da Silva Stiebbe Salvadori; Adriana Maria   Fernandes   de Oliveira Golzio; Ricardo Dias      de Castro; Marcus   T.   Scotti; Cícero   Francisco   Bezerra Felipe; Reinaldo   Nóbrega   de Almeida; Luciana      Scotti
doi:10.2174/1570159X21666230221123059
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.
Keywords: Neuroprotection, monoterpenes, natural products, neurodegeneration, molecular docking, Alzheimer’s disease, Parkinson’s disease.
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DOI https://dx.doi.org/10.2174/1570159X21666230221123059	Print ISSN 1570-159X
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Current Neuropharmacology

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

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