<i>In silico</i> target identification and pharmacokinetic profiling of 2-aryl-quinoline-4-carboxylic acid derivatives as potential antileishmanial agents.

ABSTRACT:

Introduction

Leishmaniasis remains a major neglected tropical disease, and new therapeutic strategies are urgently needed. This study aimed to identify the molecular target of 2-aryl-quinoline-4-carboxylic acid derivatives and assess their pharmacokinetic profiles.

Methods

An integrated in silico workflow was employed, including inverse virtual screening (IVS), molecular docking, molecular dynamics (MD) simulations, and ligand-based similarity searches in public chemical databases. Pharmacokinetic and toxicity predictions were also performed.

Results

IVS highlighted Leishmania major N-myristoyltransferase (LmNMT) as the most frequent high-affinity target. Docking and MD simulations demonstrated stable binding of selected compounds, with compound <

SUBMITTER: da Silva MC 

PROVIDER: S-EPMC12319028 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature