Preliminary Exploration of “Solution Structure” and Interaction Among Effective Substances and Common Polymer Materials from Water Extract of Traditional Chinese Medicine Based on Computer Simulation Technology—Taking Huanglian Jiedu Decoction as an Example

Abstract:

Objective: To analyze coexistence state and interaction among starch,pectin these two common polymer substances and small molecule active substances from water extract of traditional Chinese medicine. Method: Taking Huanglian Jiedu decoction as an example,computer simulation technology was adopted,steps as modeling of analysis materials,minimization of system energy,planning of total system energy,count of energy of common polymer materials taken alone,consideration of energy of small molecule active substances existed alone,interaction relationships with common polymer substances(starch,pectin) and small molecule active substances(berberine,palmatine,baicalin,geniposide) were analyzed. Result: Common polymer substances(starch,pectin) showed mutual attraction relationships with berberine and palmatine,showed weak mutual attraction relationship with baicalin,but there were mutual repulsion relationship with geniposide;Average interaction energy between starch to berberine,palmatine,baicalin,geniposide were -32.159,-28.630,-5.974,234.295 kcal·mol^-1, respectively;Average interaction energy between pectin to berberine,palmatine,baicalin,geniposide were -19.717,-19.804,-1.067,253.258 kcal·mol^-1, respectively;Separation easy degree between starch,pectin and small molecule active substances were in the order of geniposide >baicalin >palmatine >berberine. Conclusion: Van der Waals force played leading role in interaction of common polymer substances and small molecule active substances,but electrostatic interaction was small(3%-15%),size and direction of interaction energy related with spatial location of active substance.