سال انتشار: ۱۳۹۳
محل انتشار: اولین کنگره ملی الکترونیکی زیست شناسی و علوم طبیعی ایران
تعداد صفحات: ۱
نویسنده(ها):
seyed Mahdi Sadati – Faculty of Basic Sciences, Islamic Azad University of Science and Research Branch, Tehran, Iran
Nematollah Gheibi – Cellular and Molecular Research Center, Qazvin University of Medical Sciences, Qazvin, Iran

چکیده:

In this study, the interaction of gallic acid as an anticancer compound with human serum albumin(HSA) was investigated by molecular docking simulation. Binding free energy(ΔG), electrostatic interactions(Eelec) and van der waals energies(Evdw) between Gallic acid and HSA were calculated on the basis of force field energy calculations. From the docking simulation the magnitudes of ΔG, Eelec and Evdw of gallic acid binding with HSA for the site Ι (subdomain ΙΙA) were obtained -4.89, -4.47, -1.91, and for site ΙΙ (subdomain ΙΙΙA) they were calculated to be -3.89, -4.17 and -0.7 kcal mol-1, respectively. The results indicated that gallic acid could bind to the site Ι more stronger than site II of HSA mainly by hydrophobic interaction.