Relationship Between Molecular Structure And Cytotoxicity of Ganoderic Acids Against LLC Tumor Cell

摘要

Ganoderic acids are a group of triterpenoids isolated from the fruiting body, myce-lia and spores of Ganoderma lucidum and have been shown many interesting biological activities. To understand their cytotoxicity mechanism and to elucidate the difference of cytotoxicity showed by different ganoderic acids against LLC (Lewis lung carcinoma) tumor cell, semi-empirical quantum chemistry method(AM1) was employed to calculate the molecular orbitals, a-tomic charges and conformation with lowest steric energy of ganoderic adds. The results showed that cytotoxicity of ganoderic acids is positive correlated with their HOMO energy, HOMO energy could be used as theoretical indices to measure its cytotoxicity, and the cytotoxicity mechanism of ganoderic acids would be electron-donation when interaction with their bio-receptors, the main active sites of ganoderic acids were ethylenic linkages and oxygen linked with C_3. Moreover, puckering of molecular backbone had also effect on the activity.