Віртуальний скринінг та прогноз ADME параметрів ряду 5- арилідензаміщених похідних роданіну з бензотіазольним фрагментом у молекулах

Introduction. In the development of new drugs, knowledge of the ADME profile of molecules is important. Before starting synthesis, it is advisable to determine the value of compounds for medicinal chemistry, predict their bio- and synthetic availability, to assess the probable “druglikeness” and behavior in the human body. The aim of the work: to perform in silico prediction of the ADME parameters of 5-arylidene derivatives of N-(4-oxo-2-thioxothiazolidin-3-yl)-2-(2-oxobenzo[d] thiazol-3(2H)-yl)acetamide based on their molecular structure. Results. As a continuation of our previous studies, we performed a virtual screening of a series of compounds for determination their properties and prospects for medicinal chemistry. Compound 8 is predicted to have the best ADME profile. All investigated compounds are characterized by sufficient drug-like properties with moderate bioavailability and not difficult synthesis. Conclusion. The results of the in silico predictions outline a plan for further targeted synthesis and experimental validation of the obtained data. Structural modification of the compounds is planned to optimize the ADME profile. A promising direction is the modification of the 5-arylidene moiety by introducing potential “pharmacophore” groups. The search for pharmacologically active compounds among rhodanine derivatives with a benzothiazole moiety is ongoing.