Computer-Aided Prediction in Search of New Antiplatelet Agents With Antioxidant Effect Among Sulfur-Containing Derivatives of 9,10-Anthraquinonone

Abstract

A computer-aided prediction of the probable presence of anti-platelet and antioxidant activities for sulfurcontaining 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 and target proteins associated with the blood coagulation process was performed. 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 G score at the level of the well-known drug Warfarin, which may indicate the likely mechanism of antithrombotic action.Кеу words: sulfur-containing derivatives of 9,10-anthracenedione, in silico prediction, antiplatelet activity, antioxidant activity, molecular docking.

Molecular Mechanisms of Increased Platelets: An In Silico of the Active Compounds in Psidium guajava

“…A total of 7 compounds had Pa values <0.5 (not in accordance with experimental activity). However, this activity can be confirmed by experimental data and can become a new object for research (Stasevych et al, 2020). 0.7<Pa 20…”