Virtual screening and drug repurposing experiments to identify potential novel selective MAO-B inhibitors for Parkinson’s disease treatment was written by Crisan, Luminita;Istrate, Daniela;Bora, Alina;Pacureanu, Liliana. And the article was included in Molecular Diversity in 2021.Related Products of 103-16-2 The following contents are mentioned in the article:
The main study’s purpose is to detect novel natural products (NPs) that are potentially selective MAO-B inhibitors and, addnl., to computationally reposition the marketed drugs with a new therapeutic role for Parkinson’s disease. To reach the goals, 3D similarity search, docking, ADMETox, and drug repurposing approaches were employed. Thus, an unbiased benchmarking dataset was built including selective and nonselective inhibitors for MAO-B compliant with both ligand- and structure-based virtual screening approaches. A retrospective and prospective mining scenario was applied to SPECS NP and DrugBank databases to detect novel scaffolds with potential benefits for Parkinson’s disease patients. Out of the three best selected natural products, cardamomin showed excellently predicted drug-like properties, superior pharmacol. profile, and specific interactions with MAO-B active site, indicating a potential selectivity over MAO-B. Two marketed drugs, fenamisal and monobenzone, were proposed as promising candidates repurposed for Parkinson’s disease. The application of shape, physicochem., and electrostatic similarity searches protocol emerged as a plausible solution to explore MAO-B inhibitors selectivity. This protocol might serve as a rewarding tool in early drug discovery and can be extended to other protein targets. This study involved multiple reactions and reactants, such as 4-Benzyloxyphenol (cas: 103-16-2Related Products of 103-16-2).
4-Benzyloxyphenol (cas: 103-16-2) belongs to ethers. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits. Acyl chlorides and acid anhydrides alcoholysis is another way to produce esters. Acyl chlorides and acid anhydrides react with alcohols to produce esters. Anydrous conditions are recommended since both acyl chlorides and acid anhydrides react with water.Related Products of 103-16-2
Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem