Abstract
Earlier studies have confirmed that diarylpentenedione derivaties 1a and 1c have the highest and the lowest anti-inflammatory activity respectively. In this work, the interactions of diarylpentenedione derivatives 1a–1c with Si-nanotube (7,7) were studied and quantum molecular descriptors of the diarylpentenedione derivatives were calculated. Results showed that 1a–1c can interact with Si-nanotube (7,7) significantly and so their adsorptions were possible from an energetic viewpoint. Results also indicated that adsorption thermodynamic values of 1a on Si-nanotube (7,7) were higher than those of 1b and 1c. Therefore 1a has the highest chemical potential and electrophilicity index values. Thus the obtained theoretical and published experimental trends of anti-inflammatory activity of 1a–1c were similar.