COMPUTER PREDICTION OF PHARMACOLOGICAL ACTIVITY OF SOLANUM TUBEROSUM L. ALKALOIDS

Abstract

The alkaloids solanine and chaconine were discovered in 1821. However, its did not find medical use due to toxicity. At present, modern research methods have revealed anti-cancer activity of the alcaloids. In this regard, the hypothesis of the presence of other previously unexplored pharmacological effects has arisen. The aim of the study is to predict new possible pharmacological and toxicological effects of alkaloids solanine and chaconine by computer modeling. Material and methods. The Reaxys database was used to identify known types of pharmacologic activity, online services with free access PASS, Swiss Target Prediction, Similarity ensemble approach (SEA) were used to identify new potential activities. They provided a list of potential targets, among which we selected the most promising one. Based on this, we further investigated the interaction of glycoalkaloids with the identified target by molecular docking. Results. The results obtained using the above online services correspond the literature data. However sigma-1 non-opioid intracellular receptor was identified as a new promising target. There is no experimental confirmation of the interaction between the tested compounds for this target. As a result of docking, the binding energy of solanine and chaconine with sigma-1 opioid receptors is comparable to that of the comparison drug, haloperidol. Conclusion. Solanine and chaconine may be active against sigma-1 receptors; however, the docking results need to be confirmed