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By Noboru Motohashi

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It should be noted that a straight line was delineated when CC50 was plotted vs. logP in HepG2 cells (Fig. 696), in contrast to parabolic curves reported for derivatives of gallic acid [27] and coumarin [28]. The relationship between the CC50 and absolute hardness (η, χ, ω) was next investigated. 344 Compd. W.

Ishihara et al. Fig. 19 The most stable conformation of each vitamin K2 derivative used A, although the isoprenyl unit in the side length of 4–7 was approximately 10 ˚ chain increased from 4 to 7. The CC50 value (determined by experiment) against HSC-2, HSC-3, HSC-4, HepG2 , and HL-60 cells and chemical descriptors (determined by calculation) such as heat of formation (Fig. 20, A-1, B-1, C-1, D-1, E-1), electron affinity (A-2, B-2), ionization potential (A-3, B-3), logP (A-11, B-11), EHOMO (A-4, B-4), ELUMO (A-5, B-5), η (A-6, B-6), χ (A-7, B-7), ω (A-8, B-8, C-2), molecular length (A-10, B-10, C-4, D-3, E-3) and molecular weight (A-9, B-9, C-3, D-2, E-2) are listed in Table 10.

132 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 project reader. 9 MOPAC (PM3). The present study demonstrates the best relationship between the cytotoxic activity and molecular shape or molecular weight of these compounds. Their biolog- 94 M. Ishihara et al. ical activities can be estimated by hardness and softness, and by using η–χ activity diagrams. 1 Quantitative Structure–Activity Relationship It is empirically known that compounds with similar structures display similar biological activity [1–3].

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