چكيده به لاتين
Curcumin molecule has a natural base of turmeric pigments, which is available in the form of keto enol, and has anti-cancer, antioxidant and anti-radical properties. Many studies have been done on it.
A number of these studies are based on molecular modeling methods using this curcumin as a basic basis, which leads to the discovery of new analogues with the properties of anti-cancer drugs and .... widely.
In this study, 349 molecules of curcumin derivatives were extracted from various articles. After studying their compounds and anti-cancer effects, 146 new molecules were designed with the aim of forms of curcumin analog with therapeutic effect on breast cancer and anti-angiogenesis. Attempts were made to use substitutions that seemed to enhance the drug's medicinal properties.
In this study, QSAR (Quantitative Structure-Activity Relationship) was used to design a drug molecule based on compound structure using MLR (Multiple Linear Regression).
The biological properties of the set of molecules were investigated by PASS software and 217 of them were isolated with the common anti-cancer property of anti-neoplastic (breast cancer), of which 143 had the ability to be used in a common modeling.
In modeling by QSAR (quantitative structure-activity relationship), a mother structure is usually used. One of the characteristics of this research is the use of five main structures, the result of which can be a high quality and comprehensive model.
Of the 143 combinations, about 80% (114 combinations) were used for test modeling and 20% (29 combinations) were used for modeling testing, followed by QSAR MLR modeling.
The design result is to obtain an acceptable correlation coefficient with low error. Finally, the modeling result was satisfactory, which suggests the model of molecules obtained for the design of anticancer drugs.
Keywords: Curcumin, Anti-neoplastic (breast cancer), QSAR (quantitative structure-activity relationship), MLR (multiple linear regression), PASS.
