Structure-Activity Correlation of Flavone Derivatives for Inhibition of cAMP Phosphodiesterase

Abstract

Abstract published in Advance ACS Abstracts, November 1, 1995. 0095-233819511635-1034$09.00/0 0 ing various combinations of molecular descriptors. The structures of the flavone derivatives used in this study are shown in Figure 1. A total of 34 descriptors were generated for each flavone derivative. The descriptor pool contained topological and electronic descriptors. The topological descriptors that were calculated include valence connectivity indexes6 0f”’5xv, Wiener number Wand path numbers7 pO-plo, Balaban indexs J, Harary indexes9 HI -&, and molecular topological indexi0 MTI. The electronic descriptors include hardness indexes’ ’ (absolute hardness r, relative hardness qr), energy of the highest occupied molecular orbital E(HOMO), and energy of the lowest unoccupied molecular orbital E(LUMO), topological resonance energy indices’ (topological resonance energy TRE and topological resonance energy per electron TRE(PE)), and the sum of the charges of the atoms located in the chromone moiety