Journal
SAR AND QSAR IN ENVIRONMENTAL RESEARCH
Volume 16, Issue 3, Pages 219-230Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/10659360500037206
Keywords
anticancer activity; 4D-QSAR; simplex representation; molecular design; macrocyclic pyridinophanes
Ask authors/readers for more resources
Influence of the molecular structure of macrocyclic pyridinophanes, their analogues and some other compounds on anticancer activity ( Leukemia, central nervous system (CNS) cancer, prostate cancer, breast cancer, melanoma, non-small cell lung cancer, colon cancer, ovarian cancer, renal cancer) was investigated by means of a new 4D-QSAR approach based on the simplex representation of molecular structures (SiRMS). For all the investigated molecules, the 3D structural models were first created and the set of conformers (fourth dimension) was used. Each conformer was represented as a system of different simplexes (tetratomic fragments of fixed structure, chirality and symmetry). Statistic characteristics of the QSAR partial least squares (PLS) models were satisfactory ( correlation coefficient r = 0.990 - 0.861; cross-validation coefficient CVR = 0.914 - 0.633). The molecular fragments increasing and decreasing anticancer activity were defined. This information may be useful for the design and direct synthesis of novel anticancer agents.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available