Theoretical Study On The Biological Activities Of Curcumin Compounds

Curcumin is a phenolic natural medicines, which has many pharmacologicalfunctions. In this paper, Gaussian software and Sybyl software are used to study theantitumor activity, antioxidant activity and inhibition enzyme activity of the biologicalactivity for curcumin derivatives. The research content is as follows:1.Mass of quantitative parameters of curcumin analogues was calculated bygaussian software under the density functional theory (DFT). The quantitativestructure-activity relationship equation for the antitumor activities of curcuminanalogues was established by regression analysis on these parameters, and themodel has better prediction effect on those compounds for antitumor activity. Thebest molecular descriptors identified were dipole moment Pe, electronegativityχ,molecular polarizability a, Qx and Qc.2.At present, researching on pharmacological activity of curcumin and its chemicalstructure modification has become a hot research at home and abroad. In thispaper, the antioxdation activity of several curcumin analogues was studied bymolecular geometry, excited states, electrostatic charge and charge density, BDEand reactivity four aspects and the oxidation mechanism of curcumin analogueswas analysised.3.The reasonable, receivable, and effeetive CoMFA and CoMSIA model About20kinds of curcumin analogues to restrain activity of tyrosinase are established. inwhich the correlation coefficient of cross-validation q2with0.63and0.855, andnon cross-validation value R2with0.981and0.998for CoMFA and CoMSIAmodels, respectively. The structure-activity relationship of curcumin analoguesinhibitor tyrosinase activity was analyzed by comparing the CoMFA andCoMSIA three-dimensional equipotential graph, design several have certainactive compounds to validate analysis result and achieved good effect.4.The relationship between curcumin derivatives inhibit the activity of matrix metalloproteinases9and the docking score was studied. on the basis of it, wedesign a series of curcumin derivatives molecules,and analysis the relationshipbetween their structure and Total score. AQSAR CoMSIA model was establishedby using the Total-score as active data, which is clearly indicate the curcumincompounds inhibit the activity of matrix metalloproteinases9parts and activegroup.