Investigation of the interaction of hypoxia-inducible factor 1-alpha inhibitor, IDF-11774, with heat shock protein, HSP70, using quantum chemistry calculations

摘要

IDF-11774 is an inhibitor of hypoxia-inducible factor-1 (HIF-1) which can bind to heat shock protein (HSP70) and inhibit its chaperon action. To determine the structural, electronic, and thermochemical aspects in interactions between IDF-11774 and its derivatives with active space of HSP70, a density functional theory (DFT) study and quantum theory of atoms in molecule (QTAIM) analysis have been used. The QTAIM method has been utilized to describe the nature of various possible interactions between IDF-11774 and its derivatives with active space of HSP70 in terms of bond critical points. Chemical properties of these compounds were studied using HOMO and LUMO, global hardness, electronic chemical potential, and global electrophilicity power. On the other hand, based on natural bond orbital (NBO) analysis, we have discussed charge transfer between IDF-11774 and its derivatives with active space of HSP70.