| Popis: |
Coumarins are a series of compounds with a variety of properties, one of which is the inhibitory activity against monoamine oxidases (MAOs), which are a pair of isoenzymes type A and B that regulate the levels of monoamines-neurotransmitters in the body. The disbalance in the levels of these neurotransmitters leads to a higher risk of neural cell death and causes neuro degenerative diseases, like Parkinson’s and Alzheimer’s diseases. A group of coumarin derivatives were used for a QSAR study in an attempt to clarify ways of searching for new drugs. The used descriptors were calculated on the base of semi-empirical quantum-chemical optimization of the molecular structures. Only the lipophilicity descriptor was calculated empirically. The found correlations show that the inhibitory activity against MAOs is connected to the polarizability, dipole moment, EHOMO, ELUMO and lipophilicity-index Pi. |
