2D-Qsar Modeling of the Anti-Malarial Activity Prediction of 4-Quinolinylhydrazone Derivatives on Strain K1
Year: 2025
Type: article
Abstract: Malaria is a serious health problem in Africa and other poor regions of the world, where new anti-malarial drugs are urgently needed at a price affordable to all. This theoretical study on the relationship between the electronic structure and the anti-malarial activity of a series of 4-quinolinylhydrazone derivatives on a chloroquine-resistant strain (K1) is carried out with the aim of proposing new molecules capable of curatively combating malaria. The QSAR study was carried out using the Klopman-Peradejordi-Gómez (KPG) technique. This enabled us to express the logarithm of the median inhibitory concentration as a function of certain local atomic reactivity indices of certain atoms in the common skeleton of this series of 4-quinolinylhydrazone derivatives. Calculations were performed using the B3LYP hybrid functional of the DFT method in the 6-31G (d, p) extended basis implemented in the Gaussian program. Statistica 10 software was used to obtain the multiple linear regression equation. A statistically acceptable equation was obtained for the studied serie. Analysis of this equation led to the proposal of a 2D pharmacophore for anti-malarial activity. From this 2D pharmacophore we proposed hypothetical molecules and among these proposed compounds, four molecules showed good biological activity after log(IC50) calculation.
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: hybrid
OpenAlex ID: W4408229926