SYNTHESIS, COMPUTATIONAL PHARMACOKINETICS REPORT, ADMET STUDY AND MOLECULAR DOCKING OF NEW THIOSEMICARBAZONES POTENTIAL INHIBITORS OF HER2 - POSITIVE BREAST CANCER

Abstract

To maintain a high level of healthcare, humanity needs to develop new drugs. Thiosemicarbazones represent a very interesting class of substances from the point of view of their biological activities. Despite this, their use is very limited due to their toxicity. To solve this problem, it is possible to synthesize thiosemicarbazones based on natural substances. This can reduce their toxicity without loss of effectiveness. a number of computational methods can be used for the design and preliminary evaluation of thiosemicarbazones, which will help eliminate many unsuitable candidates. This will help reduce the cost and speed up the pace of development of new effective substances from this class. such methods include aDMeT calculations and molecular docking.