Interaction Between 7-ethyl-10-hydroxycamptothecin And β-lactoglobulin Based On Molecular Docking And Molecular Dynamics Simulation

Camptothecin alkaloids act on DNA topoisomerase I,so they exert toxic effects to achieve the purpose of anti-cancer.It is mainly used in the clinical treatment of colorectal cancer.As one of its derivatives,7-ethyl-10-hydroxycamptothecin has been found to show a lot of great therapeutic effects.However,it is limited in application due to its incompatibility with the water environment.And β-lactoglobulin is the key to solving this problem.Therefore,exploring the interaction between 7-ethyl-10-hydroxycamptothecin andβ-lactoglobulin is the focus of this article.We mainly use molecular docking and molecular dynamics simulation to explore the binding mode of 7-ethyl-10-hydroxycamptothecin andβ-lactoglobulin,and the stability of the combination of these two substances.After exploration,we found that 7-ethyl-10-hydroxycamptothecin can bind to the hydrophobic amino acids in the cavity of β-lactoglobulin,among which van der Waals force and hydrogen bond play a major role in maintaining the stability of the complex.The kinetic simulation results show that after a simulation time of 38 ns,the root mean square deviation value of the composite system reaches equilibrium;the change of the radius of gyration value and the value of the solvent-bound surface area indicates that β-lactoglobulin has slightly folded.The binding between the ligand and the ligand becomes tighter;and the calculation results further prove that 7-ethyl-10-hydroxycamptothecin is more inclined to bind in the hydrophobic cavity of β-lactoglobulin.The results of the study provide new clues to the interaction mechanism of 7-ethyl-10-hydroxycamptothecin and β-lactoglobulin,proving that the two can form a stable complex and β-lactoglobulin can be used as a transport carrier of 7-ethyl-10-hydroxycamptothecin in pharmaceutical engineering.