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Extra resources for Bioactive Heterocycles VII: Flavonoids and Anthocyanins in Plants, and Latest Bioactive Heterocycles II
Sample text
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]. Quantitative structure–activity relationship (QSAR) between physico-chemical properties and biological activity has been utilized in the field of medicine and pharmaceutical sciences for a long time.
On the other hand, the decrease in the LUMO energy leads to the increase in the electron-accepting property. HOMO energy reflects the ionization potential. 756) indicates that the cytotoxicity of coumarin derivatives is produced from this electron-donating property. 122 M. Ishihara et al. Fig. 16 Chemical structure of coumarin derivatives Recently, the hazardous effects of endocrine disruptors (environmental hormones) such as bisphenol A and nonylphenol on the human body have been reported, and led to the initiation of many studies concerning the detection and structural determination of these compounds present in tiny amounts [57].
This suggests that calculation should be performed under biomimetic conditions, although longer calculation time is required. The concept of absolute hardness is applicable to estimate the cytotoxicity of 5-trifluoromethyloxazoles using chemical descriptors η, ω, or the η–χ activity diagram. 1 3-Formylchromone Derivatives The chromones (4H-1-benzopyran-4-ones) have been reported to exhibit antifungal, antiviral, antimicrobial, antiallergic, antitublin, and antitumor activ- 116 M. Ishihara et al.