1 Laboratory of Constitution and Reaction of Matter, University of Cocody (Now Felix Houphouët Boigny), Côte d’Ivoire.
2 Environment, Climate, Health, Engineering, and Sustainable Development Laboratory (LECI2D), Universite PELEFORO GON COULIBALY DE KORHOGO.
3 Laboratory of Environmental Sciences and Technologies, Jean Lorougnon Guédé University, Daloa, Côte d’Ivoire.
4 Laboratory of Environmental Thermodynamics and Physical Chemistry, UFR SFA, UNIVERSITE NANGUI ABROGOUA 02 BP 801 Abidjan 02, Côte-d’Ivoire.
5 National Laboratory for Quality Testing, Metrology and Analyses, Abidjan, Côte d’Ivoire.
World Journal of Advanced Research and Reviews, 2025, 28(02), 806-818
Article DOI: 10.30574/wjarr.2025.28.2.3767
Received on 27 September 2025; revised on 05 November 2025; accepted on 08 November 2025
Liver cancer is one of the major public health challenges worldwide, characterized by high molecular heterogeneity and a poor prognosis. In this study, a QSAR (Quantitative Structure-Activity Relationship) analysis was conducted on a series of phthalocyanine derivatives to evaluate and predict their anticancer activity. The molecular descriptors logP (hydrophobicity) and TS (surface tension) were calculated using density functional theory (DFT/ B3LYP/LanL2DZ) with the Gaussian 09 software. The model, constructed using multiple linear regression, demonstrates excellent statistical performance (R² = 0.9772; S = 0.0602; F = 21.4383). External validation according to Roy's criteria confirms the robustness and predictive capability of the model. Contribution analysis reveals that logP is the key descriptor for anticancer activity, while TS plays a complementary role. The applicability domain demonstrates the model's reliability for predicting new molecules. These results offer promising prospects for the rational design of phthalocyanine derivatives with anticancer potential.
QSAR; Phthalocyanine; Liver Cancer; DFT; Logp; Molecular Modeling.
Preview Article PDF
Francis KOUAME, Mawa KONE, Lawson Ekossias Digre BEKE, Camille Medy NONGBE and Georges Stephane DEMBELE. QSAR Modeling of phthalocyanine Derivatives as Potential Anticancer Agents against Hepatocellular Carcinoma. World Journal of Advanced Research and Reviews, 2025, 28(02), 806-818. Article DOI: https://doi.org/10.30574/wjarr.2025.28.2.3767.
Copyright © 2025 Author(s) retain the copyright of this article. This article is published under the terms of the Creative Commons Attribution Liscense 4.0