IN SILICO PREDICTION OF POTENTIAL DERMATOLOGICAL EFFECTS OF A SYNTHETIC ANTIOXIDANT

Abstract

Nowadays, in silico prediction has become standard in the development of new drugs. Computer screening of known drugs provides an efficient approach to repurposing these agents for new indications. This sparked our interest in conducting an in silico analysis of ethylmethylhydroxypyridine succinate (EMHPS) for pharmacological effects potentially useful in dermatology. The aim of this study is to perform an in silico search for the effects of the synthetic antioxidant EMHPS that are potentially useful for the treatment of skin diseases. Retrospective computer prediction of the EMGPS structure was performed using the Drug2ways methodical approach and the PASS (Prediction of Activity Spectra for Substances) program online. The EMHPS molecule consists of two active fragments, which were analyzed separately. In the structure of 2-ethyl-6-methyl-3-hydroxypyridine, 125 types of activity were predicted, while in succinate - 734 types of activity. From the array of prognostic data, effects that may be relevant for the treatment of skin diseases were extracted. These include anti-seborrheic, anti-alopecia, anti-eczema, anti-pruritic, and anti-infectious effects, as well as photosensitizing action and lack of skin irritation. According to the forecast, these effects may be due to the influence of the components of the EMHPS molecule on membranes, antioxidant protection, the state of connective tissue, enzymes, and signaling pathways involved in the development of inflammation, as well as on the pathogenicity factors of microorganisms. Therefore, in silico screening of new types of activity in EMHPS allowed us to predict some effects useful in the treatment of dermatological pathology. Undoubtedly, the results of the forecast must be verified by practice, but they allow us to create a working hypothesis and approach the planning of experiments more rationally, which corresponds to modern trends in pharmacology.