Title :
Anticancer activity of spin-labeled nitrosoureas as a function of the LUMO energy
Author :
Kolev, Mikhail K. ; Tadjer, Alia V. ; Velkov, Zhivko A.
Author_Institution :
Warmia & Mazury Univ. of Olsztyn, Olsztyn
Abstract :
Full geometry optimization of spin-labeled nitrosoureas has been performed using the B3LYP functional at the density functional level of theory (DFT). A significant linear correlation has been found between the energy of the lowest unoccupied molecular orbital (LUMO) and the anti-cancer activity against P388 murine lymphotic leukemia. The correlation is explained with the high compound-receptor interaction capabilities of active compounds having low LUMO energy.
Keywords :
cancer; density functional theory; optimisation; B3LYP functional; LUMO energy; P388 murine lymphotic leukemia; active compounds; anticancer activity; density functional theory level; full geometry optimization; high compound-receptor interaction capabilities; linear correlation; lowest unoccupied molecular orbital; spin-labeled nitrosoureas; Cancer; Chemistry; Drugs; Electrons; Geometry; Hafnium; In vivo; Inhibitors; Neoplasms; Paramagnetic resonance; EPR — electron paramagnetic resonance; HF — Hartree-Fock; HOMO — the highest occupied molecular orbital; LUMO; OD — optimal dose; P388 murine lymphotic leukemia; QSAR; QSAR — quantitative structure-activity relationship; anti-cancer drugs; nitrosoureas; receptor interaction;
Conference_Titel :
Human System Interactions, 2008 Conference on
Conference_Location :
Krakow
Print_ISBN :
978-1-4244-1542-7
Electronic_ISBN :
978-1-4244-1543-4
DOI :
10.1109/HSI.2008.4581500
