The diseases of cardiovascular system and oncology are share the first place among all diseases, both in Ukraine and in the world. The problem of arterial thrombosis is one of the important factors that determine the outcome of the diseases. Numerous clinical studies show that the use of modern antiplatelet drugs often accompanies side effects such as resistance to their effects, increased risk of uncontrolled bleeding, and the development of serious systemic complications, which, along with the high cost of such drugs, leads to the need for research on the search new, more effective and safe substances and the development of anti-aggregation drugs on their basis. A computer-aided prediction of the probable presence of anti-platelet and antioxidant activities for sulfur-containing derivatives of 9,10-anthracenedione using the online program PASS Online of the Way2Drug platform was carried out. It has been established that the antiplatelet effect is characteristic for the majority of compounds and supplemented with the antioxidant action. Molecular modeling of interaction with target receptors that are involved in the regulation of platelet aggregation (COX-1, GPIIb / IIIa, GP-VI, P2Y12, PG-I2, PAR-1) and target proteins associated with the blood coagulation process (ATIII, FX, F-II, F-IX and VKOR) was performed. A comparison of the affinity of the studied compounds and the known antithrombotic drugs aspirin, tirofiban, hinokitiol, clopidogrel, vorapaxar, heparin, apixaban, argatroban, warfarin was conducted. It was determined that a high level of affinity was found for the active zone of the protein 3KP9 of vitamin K-epoxy-reductase (VKOR) associated with blood clotting. It was shown that the sulfur-containing derivative 9,10-antacendione 3 shows the value of the scoring function of Gscore at the level of the well-known drug Warfarin, which may indicate the likely mechanism of antithrombotic action.
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