Integrated structure model-based virtual screening approaches identified anti-cancer agents against prostate cancer by targeting MAOB protein

Egyptian Journal of Medical Human Genetics

Table 1 List of 10 known active antagonist of monoamine oxidase B (MAOB) protein and their binding affinity towards the protein generated through molecular docking method

Molecule PubChem CID	Molecular formula	IC50 (nM)	Binding affinity (kcal/mo)
56,961,657	C₃₀H₃₃N₃O₃	179	− 8.7
22,040,410	C₂₀H₁₆BrN₅O₂	210	− 8.6
86,582,009	C₂₀H₁₇N₃O	500	− 8.4
16,313,990	C₂₄H₂₈N₄O₅S	50,118.72	− 8.2
86,580,832	C₂₀H₁₆FN₃S	200	− 8.1
44,590,150	C₁₄H₉F₃N₄OS	410	− 8.0
10,693,949	C₂₉H₃₈N₂O	83	− 7.9
57,422,278	C₁₉H₂₂N₄O₄	800	− 7.8
3,590,464	C₁₇H₂₁F₃N₂O₃	1027	− 7.7
5,327,725	C₂₀H₁₃N₃O₃	10	− 7.6