Factors affecting on the acidic site of prunasin in gas phase, water and DMSO

Prunasin (figuer 1) generats in hydrolysis of amygdalin and it has anti caner activity and drug effects [1,2]. Evedently, the pKa of a compound directly influences its pharmaceutical profile [3]. This work investigates effects of hydrogen bonding on pKa of prunasin in gas phase, DMSO and H2O. The M06 and B3LYP functional and a suitablebasis set, AIM and NBO analyses will be employing also confirm the role of long rang hydrogen bond effect on the acidity of prunasin. pKa process with Second-order perturbation stabilization energies (E(2)), charge transfer values and relative energy of bond for the intramolecular hydrogen bonding interactions in conjugate bases of acidscalculated at the M06 level of theory process was adepted.