Related Experiment Video
Updated: Jul 7, 2025
Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Leishmanicidal activity and 4D quantitative structure-activity relationship and molecular docking studies of
Poliana Aparecida Rodrigues Gazolla1, Wallace Pacienza Lima2, Alex Ramos de Aguiar1
1Grupo de Pesquisa e Síntese de Compostos Bioativos (GSPCB), Departamento de Química, Universidade Federal de Viçosa, Viçosa-MG, 36570-900, Brazil.
Abstract:
Aim: The assessment of the antileishmanial potential of 22 vanillin-containing 1,2,3-triazole derivatives against Leishmania braziliensis is reported. Materials & methods: Initial screening was performed against the parasite promastigote form. The most active compound, 4b, targeted parasites within amastigotes (IC50 = 4.2 ± 1.0 μmol l-1), presenting low cytotoxicity and a selective index value of 39. 4D quantitative structure-activity relationship and molecular docking studies provided insights into structure-activity and biological effects. Conclusion: A vanillin derivative with significant antileishmanial activity was identified. Enhanced activity was linked to increased electrostatic and Van der Waals interactions near the benzyl ring of the derivatives. Molecular docking indicated the inhibition of the Leishmania amazonensis sterol 14α-demethylase, using Leishmania infantum sterol 14α-demethylase as a model, without affecting the human isoform. Inhibition was active site competition with lanosterol.
