Molecular mechanism on interaction between p-nitrophenol degradation products and FK506 binding protein
P-nitrophenol(p-NP),as typical endocrine disruption chemicals(EDCs),their environmental pollution and human health issues have always been hotspots in the environmental field.The p-NP-DPs-FKBP5 adducts,formed by p-NP degradation products(p-NP-DPs)and FK506 binding protein(FKBP5),is the main estrogenic and anti-androgenic mechanism.However,this molecular-level mechanism between p-NP-DPs and FKBP5 has not attracted enough attention.In this study,the molecular docking technology was used to simulate the binding energy and binging area between p-NP-DPs and FKBP5 interaction.The results indicated that the order of binging area between p-NP-DPs and FKBP5 interaction was 213 Å2(4-nitrocatechol)＞200 Å2(p-NP)＞184 Å2(o-dihydroxybenzene)＞175 Å2(p-dihydroxybenzene)＞173 Å2(phenol)＞171 Å2(p-benzoquinone),but the order of binding energy between p-NP-DPs and FKBP5 interaction was-3.69 kcal·mol-1(4-nitrocatechol)＞-3.76kcal·mol-1(p-NP)＞-3.81 kcal·mol-1(p-/o-dihydroxybenzene)＞-3.83 kcal·mol-1(p-benzoquinone)＞-3.91 kcal·mol-1(phenol).The high frequency amino acid residues were included Pro221,Gly224,Glu227,Ala228,Gly282,Lys283,Tyr284,Met285 and Gln286.The pharmacophores of p-NP-DPs were included hydrogen-bond donor(—OH),hydrogen-bond acceptor(—NO2 and C=O),aromatic center(benzene ring)and hydrophobic center(C atom).The physicochemical properties of p-NP-DPs were dependent on molecular weight and topological polar surface area(100％),hydrogen bond donor count(75％),density(50％)and flash point(25％).The research results probably enhance people's knowledge and understanding of molecular-level health effects and environmental risks of p-NP-DPs in the water environmental system in the future.
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