Spectroscope And Molecular Modeling Studies Of Coenzyme Q-10 And Lovastatin With Cyclodextrin Inclusion Complex

Cyclodextrins (CDs) are cyclic oligosaccharides, consisting of six to twelve D-glucose monomers connected by α-(1,4) bonds. They can form inclusion complex with various guest molecules. can modify the properties of guest molecules, such as the improved solubility of poorly soluble drugs,the chemical stability and so on.Coenzyme Q-10 (CoQ-10) is an important vitamin-like substance required for the proper function of many organs and chemical reactions in the body. It helps provide energy to cells. CoQ-10 also seems to have antioxidant activity. Lovastatins is widely used or highly recommended in treatment of various cardiovascular disorders, cancer and so on. Hard obstacle in lovastatin and CoQ-10 therapy is the very low aqueous solubility of the pharmacons. So, this article studied on inclusion interactions of CoQ-10 and lovastatin with cyclodextrins using spectroscopic analysis and molecular modeling in order to provide important information for preparation of CoQ-10 and lovastatin drugs.The results showed that the inclusion complexes of CoQ10 and lovastatin with cyclodextrins (β-CD,HP-β-CDand DM-β-CD) were all formed by the non-bond interactions. The stoichiometry for these complexes is 1:1. The association constant (Ka) of CoQ10 with cyclodextrins is in the order of β-CD>HP-β-CD>DM-β-CD, which demonstrated that the cavity of β-CD was more suitable for the inclusion with CoQ10; The association constant (Ka) of lovastatin with cyclodextrins is in the order of HP-β-CD>DM-β-CD>β-CD, which demonstrated that the cavity of HP-β-CD was more suitable for the inclusion with lovastatin; In the inclusion process of cyclodextrins and their derivatives with CoQ10, ΔG<0, ΔH>0, ΔS>0; In the inclusion process of cyclodextrins and its’ derivant with lovastatin, ΔG<0, ΔH<0, ΔS<0; It indicated that the reaction of cyclodextrins and its’derivant with CoQ10 could be taken place unprompted and was an endothermic reaction, as well as the reaction of cyclodextrins and their derivatives with lovastatin could be taken place unprompted but was an exothermic reaction.Additionally, the inclusion complexation of β-CD, DM-β-CD and HP-P-CD with lovastatin were simulated by autodock molecular. The results showed that the hydrogenization caryo-naphtalinum ring of lovastatin was in the cavity of CDs. The structures obtained from the autodock molecular docking were in agreenment with the experiment results. The interaction between host and guest was further studied by NBO analysis. The result show that hydrogen bonding interaction, hydrophobic force and Var der Waals force play key roles in the inclusion complexation of lovastatin on β-CD (DM-β-CD, HP-β-CD).