Catalase correlation.zip

When TCs combined with the catalytic center of CAT, the compounds have increased combination areas and prominent energy change (compared with the compounds formed by TCs and non-catalytic centers recommend by MOE software). IBM SPSS statistics showed that TCs toxicity positively correlated with the hydrogen bonds such as O¹³→Glu₂₅₂, O¹←Arg₁₉₅, C⁴¹→Asp₃₇₉, but negatively correlated with the hydrogen bonds such as O⁶→Asn₃₆₉, O⁶←His₃₆₈, O¹⁰→Pro₃₆₃. TCs toxicity also positively correlated with the ion bonds of N⁴-Glu₂₅₂, but negatively correlated with the ion bonds of N⁴-Asp₃₇₉. Hydrogen bonds and ion bonds for above key sites were closely related to the inhibition effect of TCs on CAT.