A quantum chemical and statistical study of ganoderic acids with cytotoxicity against tumor cell.
A set of molecular properties (variables) of 24 ganoderic acids with cytotoxicities against Meth-A tumor cells was calculated by the molecular orbital semi-empirical method AM1 and ChemPropStd. Pattern recognition techniques, principal component analysis (PCA) and hierarchical cluster analysis (HCA) were employed to reduce dimensionality and investigate which subset of variables could be more effective for classifying the ganoderic acids according to their degree of cytotoxicities against tumor cells. The PCA and HCA studies showed that EHOMO (highest occupied molecular orbital energy), Mulliken electronegativity (chi), electronic energy (Eel), log P (octanol/water partition coefficient), and Connolly molecular area (MA) are the most important variables for the classification between the ganoderic acids with higher and lower cytotoxicities against tumor cells.
Yang
Hai-long
HL
School of Life and Environmental Sciences, Wenzhou University, Middle Xueyuan Road, Wenzhou 325027, China. yangh1999@yahoo.com
Chen
Gao-hong
GH
Li
Yan-qun
YQ
D000143:Acids / Q000737:chemistry* / Q000145:classification / Q000633:toxicity*; D000818:Animals; D045744:Cell Line, Tumor; D002470:Cell Survival / Q000187:drug effects; D016000:Cluster Analysis; D004365:Drugs, Chinese Herbal / Q000737:chemistry*; D051379:Mice; D015394:Molecular Structure; D009369:Neoplasms / Q000473:pathology*; D010363:Pattern Recognition, Automated; D008517:Phytotherapy; D025341:Principal Component Analysis; D020940:Reishi / Q000737:chemistry*; D013329:Structure-Activity Relationship
D000143:Acids; D004365:Drugs, Chinese Herbal