Abordagem in silico na avaliação de compostos poliacetilênicos da Bidens pilosa L.: triagem virtual e predição ADMET

Abstract

The search for new drugs, driven by problems such as antimicrobial resistance, demands effective techniques to expedite the discovery process of prototype compounds. Therefore, the objective of this study was to analyze the pharmacological potential of 35 polyacetylene compounds from the plant Bidens pilosa L. (Asteraceae) using an in silico approach. The methodology included a serial virtual screening: initially, the physicochemical characteristics were evaluated using the Molinspiration program, according to Lipinski's guidelines. Subsequently, the filtered compounds were subjected to pharmacokinetic parameter prediction using SwissADME, analyzing aspects such as absorption, distribution, metabolism, and excretion (ADME). Finally, the toxicological profile was predicted in ADMETLab, examining specific endpoints. The results revealed a group of molecules with advantageous physicochemical and pharmacokinetic characteristics. A careful analysis of toxicity data highlighted three compounds as the most promising for molecular docking applications and in vitro/in vivo studies: (6E)-tetradec-6-en-8,10,12-triyn-1,3-diol, (8E)-trideca-8,12-dien-4,6-diyn- 1,10,11-triol and (6E,12E)-3-oxotetradeca-6,12-dien-8,10-diyn-1-ol