IN SILICO STUDY OF THE PHARMACOLOGICAL ACTIVITY OF THIATRIAZINE-2,2-DIOXIDE DERIVATIVES

The prediction of the potential pharmacological activity of 3,4,7,8-tetrahydro-6H-pyrrolo[2,1-c] [1,2,4,6]thiatriazine-2,2-dioxides was performed, and correlations between the probability of biological activity and the quantum-chemical parameters of the molecules were established. The primary adsorption and reaction centers of thiatriazine-2,2-dioxide molecules may be Nitrogen, Sulfur, and Oxygen atoms. Based on their energy parameters, the studied compounds exhibit high reactivity. In terms of pharmacokinetic parameters and bioavailability, the studied 2,2-thiatriazine dioxide derivatives meet the requirements for drug-like molecules. For the studied series of compounds, 14 correlation relationships were established between the probability of binding to the proteins Hypoxia-inducible factor 1 alpha, Histone deacetylase, Casein kinase II alpha/beta, Histone deacetylase 11, NT-3 growth factor receptor, Transmembrane protease serine 6, and Histone deacetylase 10, and the quantum-chemical descriptors of the molecules. Analysis of docking interactions with Carbonic anhydrase II showed that the interaction occurs primarily through the electronic density of the cyclic fragment and atoms of Nitrogen, Sulfur, and Oxygen. The highest binding affinity (-9.45 kcal/mol) was found for a compound with an unsubstituted phenyl radical, which is comparable to the binding energy with brinzolamide and dorzolamide molecules.