Preliminary Study on Interaction Mechanism among Several Natural Products And CASP3 Target / 世界科学技术-中医药现代化

ABSTRACT

This study was aimed to illustrate the interaction mechanism between Chinese herbal medicines and CASP3 target,and to analyze the structural characteristics of CASP3 inhibitors.Molecular docking,molecular dynamics and binding energy were employed to analyze the interactions and mechanism between CASP3 target and ligands which were screened from a series of nature products.The results showed that the binding forces of tanshinone ⅡA and scutellarin with CASP3 target were stronger than others.And the theoretical stable structures of tanshinone ⅡA and scutellarin combined with CASP3 target were obtained by molecular dynamics method.It also can be found that hydrophobic interaction was crucial for tanshinone ⅡA binding to amino acid residues of CASP3 such as Phe256,Ser205 and Trp206.Meanwhile,one hydrogen bond was formed between ligand and receptor.The main interactions between scutellarin and CASP3 target were found to arise from hydrophobic effect in ligand and nine amino acid residues of receptor (such as Ser249,Trp214,and Trp206),four hydrogen bonds with different stabilities and electrostatic interaction.It was concluded that tanshinone ⅡA and scutellarin can form stable structures with CASP3 target.And their similar structures may be useful to screen effective CASP3 inhibitors.