Substituted 1,4-naphthoquinones for potential anticancer therapeutics: <i>In vitro</i> cytotoxic effects and QSAR-guided design of new analogs.

ABSTRACT: 1,4-Naphthoquinone is a promising pharmacophore in drug discovery due to its unique redox reactive nature and wide-ranging bioactivities. Herein, a series of 1,4-naphthoquinones (1-14) were investigated for their anticancer activities against 4 cancer cell lines (i.e., HepG2, HuCCA-1, A549, and MOLT-3). Compound 11 was found to be the most potent and selective anticancer agent against all tested cell lines (IC₅₀ = 0.15 - 1.55 μM, selectivity index = 4.14 - 43.57). QSAR modelling was performed to elucidate key structural features influencing activities against four cancer cell lines. Four QSAR models were successfully constructed using multiple linear regression (MLR) algorithm providing good predictive performance (R: training set = 0.8928-0.9664; testing se

SUBMITTER: Prachayasittikul V 

PROVIDER: S-EPMC12345971 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature