QSAR and molecular docking study on the biological activity of levofloxacin and thiodiazole histone deacetylase inhibitors

Abstract

Using quantitative structure-activity relationship (QSAR) and molecular docking to study the interaction between levofloxacin and thiadiazole histone deacetylase inhibitors. The molecular electrical distance vector (MEDV) and multiple linear regression (MLR) were used to study the relationship between the structure and activity of compounds. The three equations obtained by multiple linear regression, their R2 = 0.976, 0.985 and 0.976, and their Rcv2 = 0.949, 0.977 and 0.932. The structures that affect HDAC1 and HDAC6 activity are -O- and -S-, and the structures that affect HDAC2 are -C- and -N-. Finally, molecular docking is used to study the binding of receptors and drug molecules to provide guidance for future drug design.