Inhibition study of the SOD-Cu/Zn of Taenia solium by computational methods

Currently, molecular docking programs are commonly used to pose small molecules on the surface of a three-dimensional representation of the protein structure. As the number of protein X-ray structures has increased dramatically in recent years,¹ these programs have became standard computational tools used in structure-based optimization of lead compounds.2 Increasingly, molecular docking programs are being used to find novel and potent inhibitors of the enzymatic activity of proteins through virtual screening of compound libraries.3 In this work, we present our results on the use of computational methods of docking using MOE^reg package⁴ on an X-ray diffraction structure in order to design, purchase/synthesize and test some organic molecules that inhibit the enzymatic activity of superoxide dismutase of the parasite Taenia solium (TsSOD-Cu/Zn).⁵ We used LeadQuest^reg6 as a database of compounds with pharmacological potential which yielded, after conformational search, about 2 million structures from about 50 thousand original compounds. In this work we present and analyze a list of potentially inhibiting molecules of the TsSOD-Cu/Zn activity, with the highest scores obtained which will be in turn experimentally evaluated.