A theoretical investigation of cytotoxic activity of halogenated monoterpenoids from plocamium cartilagineum

Bhaskar Bagchi, Abhik Chatterj

Abstract

The molecular geometry of nine halogenated monoterp enoids from the red alga plocamium cartilagineum in the ground state has been calculated by B3LYP/6-31G*. F uroplocamioid C (1), pre furoplocamioid (2), pirene (3) and compound 5 had selective effect against cancer cell s versus CHO cells. The gap energy of compounds 1, 2, 3, and 5 ranges from 5.6 to 6.1 and is lower than that of th e compounds 4, 6, 7 and 8.Thus the gap energy plays an important role towards selective activity. The stereochemical features of the compounds also play an important r ole to activity