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These parameters are derived from HOMO energy and LUMO energy calculations that are mathematically defined below: Abbreviations MAO: Enzyme monoamine oxidase MAO-A: Enzyme monoamine oxidase isoform A MAO-B: Enzyme monoamine oxidase isoform B DFT: Density functional theory CADD: Computer-aided drug discovery RMSD: Root mean square deviation RMSF: Root mean square fluctuation FAD: Flavin adenine dinucleotide, redox cofactor References Aboutabl ME, Salman AM, Gamal el Din AA, Maklad YA (2021) Simultaneous administration of coffee and rasagiline/l-dopa protects against paraquat-induced neurochemical and motor behavior impairments in vivo

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4 Key Laboratory of CNS Regeneration, Ministry of Education, Guangdong-Hong Kong-Macau Institute of CNS Regeneration, Jinan University, Guangzhou, China