Chemistry in silico: design and prediction of properties of new compounds

15TH INTERNATIONAL RESEARCH SCHOOL

Chemistry in silico: design and prediction of pharmacological and pharmacokinetic properties of new compounds

Medicinal Chemistry; Computational Chemistry

Medicinal chemistry is a chemistry field devoted to find new, better and safer medicines i.e. drugs. Main stages in drug development include finding new lead compounds for the desired targets (in silico search, molecular modeling and synthesis), pharmacological evaluation both in vitro and in vivo, pharmacokinetic studies, preclinical and clinical studies. Computational chemistry is an important tool for the early stages of drug development.

Figure 1. Some of the programs and online platforms used for computationally aided drug design

The beneficial influence of neuroplastogens such as LSD and psilocybin on the neuronal growth has been known for many years, and many clinical research have been performed to examine these compounds as potential treatment for the depression. However, the results are limited due to serious side effects of these compounds. Most recently it was found that these structures interact with intraneuronal 5-HT_2A receptors, providing many opportunities to discover potent but safer antidepressants, by structural modification.

Figure 2. Structure of 5-HT_2A receptor obtained by X-ray crystallography (PDB code: 6a93)

Inspired by this recent breakthrough, the aim of IRS 2023 chemistry project will be design of new compounds with potential 5-HT_2A activity, based on the structure of existing compounds. Additionally, pharmacokinetic and toxicity profiles will be calculated for the newly designed structures, as important features in drug design.

Figure 3. 2D view of interactions of 5-HT2a (PDB code:6a93) with risperidone

Requirements to the students
Basic knowledge in chemistry and basic computer skills.

Tutor

Ivana Jevtić

Belgrade, Serbia

Ivana Jevtic works as a research scientist and experimental chemist at the University of Belgrade. Ivana believes that chemistry is amazing because you can do a bunch of cool stuff in the lab! She prefers Organic and Medicinal Chemistry because it explains how life works, on the molecular level. She says that, when you are a scientist, you can meet a lot of nerds like yourself, who like SciFi books, movies and games and in general, know a lot of unimportant trivia about a lot of stuff. And one more thing, scientists never grow old.
That is what Ivana likes about it! This is her 6^th time to be a tutor at the IRS, the experience of that is precious.

Aleksandr Fedotov

Yakutsk, Russia

Aleksandr is a senior medical student at the North-Eastern Federal University in Yakutsk. As an extracurricular student of bioinformatics and an analyst at a medical startup - he loves to dig up and work with data of all kinds. He believes that anyone can find something to be passionate about in data - be it the investigative process of finding and sorting data, to turning it into a compelling story that will help people make important decisions about their health or business. His toolset is: Python (pandas, seaborn), SQL, and R. In his free time he loves to play the piano and various sci-fi/medieval fantasy RPG, grand strategy video- and tabletop games. It's Aleksandr's second time at the IRS, and his first time being an assistant-tutor, so let's have great moments together!