Evaluation in silico de l'effet biologique de molécules bioactives majoritairement présentes dans un extrait n-hexanique de la résine de pin

Abstract

Computational molecular modeling is a set of bioinformatics and biophysical methods and techniques used to predict reactivity and study the behavior of molecules. The main objective of this study was to identify in silico the bioactive molecules present in the n-hexanic extract of pine resin potentially responsible for antibacterial activities against Bacillus subtilis and Staphylococcus aureus and antifungal activities against Fusarium sporotrichioides, and to predict other potential biological properties, including antiparasitic properties against Trypanosoma brucei and anti-inflammatory properties. A virtual screening approach was adopted, combining molecular docking to predict the mode of protein-ligand interactions and evaluation of ADMET properties using the SwissADME server as well as toxicological profile analysis using the Pro Tox server. The results obtained indicate that the compounds of the resin extract studied potentially responsible for the antibacterial activity against Bacillus subtilis and against Staphylococcus aureus and the antifungal activity against Fusarium sporotrichioides are: dehydroabietic acid, methyl palustrate and longifolene. In addition, dehydroabietic acid has shown antiparasitic properties against Trypanosoma brucei and anti-inflammatory properties, as well as methyl palustrate has also shown antiparasitic properties against Trypanosoma brucei. Dehydroabietic acid, methyl palustrate and longifolene have a relatively favourable physicochemical balance and safety profile, whereas only dehydroabietic acid and methyl palustrate have a favorable pharmacokinetic profile suggesting good potential as orally administered drug conditions. However, it is limited by its reliance on in silico predictions, future experimental validation by in vitro and in vivo studies is essential to confirm the pharmacokinetic behaviors and therapeutic potentials of the identified compounds