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Amira A. Alfadil,

Sultan Qaboos University,

Title: Anthracen and phenanthren inclusion complexes with 2-Hydroxypropyle-β/γcyclodextrin: Experimental and moleculardynamic studies

Biography

Biography: Amira A. Alfadil,

Abstract

The supramolecular interaction of anthracene (ANT) and phenanthrene (PHN) with 2- Hydroxypropyle-β/γ-cyclodextrin (2-HP-β/γ-CD) has been investigated in aqueous media for the first time. The stability of these complexes and the mode of inclusion in aqueous media at atomistic levels were monitored by molecular dynamic (MD) simulations. The inclusion complexes were investigated and characterized by fluorescence spectroscopy, and 1HNMR. The results obtained from the experimental and MD studies have demonstrated the formation of stable 1:1 complexes between the two guests and two hosts in aqueous media. From the fluorescence study, the binding constants of ANT with HP-β -CD, and HP- γ-CD were found to be 5.02 ± 0.46 ×102 and 2.89 ±0.44 ×102 M-1 , respectively. Whereas, PHN-HP-β/γ -CD formation constants are 0.85 ± 0.12 ×102 and 0.49 ±0. 29 ×102 M-1 for HP-β -CD and HP- γ-CD respectively. 1HNMR results approved the complex formation, notable changes to the aromatic protons chemical shifts were observed upon the addition of hosts to the two guests compared to the free guest. The results obtained show that the size of the cavity of the macrocycle, the number of hydroxypropyl substituents, and the polarity of the rim play an important role in the stability of the formed complex. The hydrophobic effect is the main driving force for the stability of these complexes in aqueous media.