Navigating into the Chemical Space of Monoamine Oxidase Inhibitors by Artificial Intelligence and Cheminformatics Approach.

6 , 7 Apart from neurological disorders, MAO enzymes are quite significant in cardiovascular and vascular diseases and so on. 8 , 9 Both MAO enzymes have a substrate-binding cavity and an entrance cavity in which the substrate-binding sites are hydrophobic and are enclosed with aromatic and aliphatic residues. 10 In human MAO-A, the substrate-binding site is a 400 Å 3 cavity, but in MAO-B, a smaller lipophilic cavity, called the entry cavity, sits between the main substrate-binding site and the protein surface. 11 Depending on the substrate or inhibitor present, the cavities remain separate or get interconnected.

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