Water-Soluble Inclusion Complexation of Naphthyl-Containing Thiosemicarbazides and Thioureas with β-Cyclodextrin

The paper presents the synthesis of new naphthyl-containing derivatives of thiosemicarbazide and thiourea, their water-soluble inclusion complexes with β-cyclodextrin, as well as an assessment of their potential antiviral and hemorheological activity. As a criterion for the specific antiviral effect of new compounds, their chemotherapeutic indices were calculated using predictive analytics tools driven by artificial intelligence and molecular docking methods. Molecular docking studies with three protein targets PknB (2FUM), DprE1 (6HEZ), and InhA (1ENY) confirmed strong and specific ligand-protein interactions. The effects of structural features of new compounds on the rheological characteristics of blood were considered, and the most promising samples were identified for further in-depth in vitro study of their specific biological activity. The performed thermoanalytical study showed that the structure of the included ligand, as well as the shape of the receptor, significantly affect the thermal stability and kinetic parameters of the decomposition of the inclusion complex. In silico evaluation of the newly synthesized compounds revealed promising biological activity profiles, with all compounds demonstrating predicted antimycobacterial and antituberculosis potential. In silico analysis of the newly synthesized compounds revealed favorable biological activity profiles, with all candidates demonstrating predicted antimycobacterial and antituberculosis potential.