ABSTRACT SUBMISSIONS POSTPONED
TO JULY 15, 2022
Can in silico Medicinal Chemistry help the drug discovery of natural compounds?
Abstract: In silico methods are innovative tools available in several scientific fields. In Medicinal Chemistry they are also widely diffused and, if combined with advanced techniques in structural biology, they can configure the so-called rational approaches to drug discovery. Actually, they can speed up dramatically the identification of novel bioactive compounds, because are able to process a huge number of compounds also up to millions of chemical entities. Recently, the poly-pharmacology paradigm opens new perspectives to revaluate them by means of a different approach i.e. considering the interaction with two or more macromolecular targets and consequently exerting specific therapeutic goals in a synergic fashion. The repurposing issue is also an outcome of this concept, particularly desired against SARS-CoV-2 in the last years. The combination of advanced computational tools and the multi-targeting drug discovery paradigm can be well translated to the revaluation of beneficial properties of natural compounds, whose bioactive components should be the scientific basis of modern nutraceuticals. In this communication, some recent insights will be presented, including success stories and currently running research projects carried out with the cooperation of an academic research team involved in a young spinoff and a non-profit research centre focusing on natural compounds.