QSAR and molecular docking studies of 1,3-dioxoisoindoline-4-aminoquinolines as potent antiplasmodium hybrid compounds

Heliyon
Aliyu Wappah MahmudAdamu Uzairu

Abstract

Quantitative structure-activity relationships (QSAR) provides a model that link biological activities of compounds to thier chemical stuctures and molecular docking study reveals the interaction between drug and its target enzyme. These studies were conducted on 1,3-dioxoisoindoline-4-aminoquinolines with the aim of producing a model that could be used to design highly potent antiplasmodium. The compounds were first optimized using Density Functional Theory (DFT) with basis set B3LYP/6-31G∗ then their descriptors calculated. Genetic Function Algorithm (GFA) was used to select descriptors and build the model. One of the four models generated was found to be the best having internal and external squared correlation coefficient (R2) of 0.9459 and 0.7015 respectively, adjusted squared correlation coefficient (Radj) of 0.9278, leave-one-out (LOO) cross-validation coefficient (Q2cv) of 0.8882. The model shows that antiplasmodial activities of 1,3-dioxoisoindoline-4-aminoquinolines depend on ATSC5i, GATS8p, minHBint3, minHBint5, MLFER_A and topoShape descriptors. The model was validated to be predictive, robust and reliable. Hence, it can predict the antiplasmodium activities of new 1,3-dioxoisoindoline-4-aminoquinolines.The docking r...Continue Reading

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Citations

Jun 16, 2021·Journal of Biomolecular Structure & Dynamics·Vivek K VyasManjunath Ghate

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Software Mentioned

Discovery Studio
DTC
- Descriptor
Autodock Vina
Pyrx
GFA studio
PaDEL
Material Studio

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