Identification of potential descriptors of water-soluble fullerene derivatives responsible for antitumor effects on lung cancer cells via QSAR analysis
Journal
Computational and Structural Biotechnology Journal
Journal Volume
19
Pages
812-825
Date Issued
2021
Author(s)
Huang H.-J
Chetyrkina M
Wong C.-W
Kraevaya O.A
Zhilenkov A.V
Voronov I.I
Troshin P.A
Abstract
Water-soluble fullerene derivatives are actively investigated as potential drugs for cancer treatment due to their favorable membranotropic properties. Herein, cytotoxic effects of twenty fullerene derivatives with different solubilizing addends were evaluated in three different types of non-small-cell lung carcinoma (NSCLC). The potential structural descriptors of the solubilizing addends related to the inhibitory activities on each type of lung cancer cell were investigated by the quantitative structure–activity relationship (QSAR) approach. The determination coefficient r2 for the recommended QSAR model were 0.9325, 0.8404, and 0.9011 for A549, H460, and H1299 cell lines, respectively. The results revealed that the chemical features of the fullerene-based compounds including aromatic bonds, sulfur-containing aromatic rings, and oxygen atoms are favored properties and promote the inhibitory effects on H460 and H1299 cells. Particularly, thiophene moiety is the key functional group, which was positively correlated with strong inhibitory effects on the three types of lung cancer cells. The useful information obtained from our regression models may lead to the design of more efficient inhibitors of the three types of NSCLC. ? 2021 The Authors
Subjects
Biological organs; Cell culture; Computational chemistry; Diseases; Drug delivery; Fullerenes; Molecular graphics; Regression analysis; Cytotoxic effects; Determination coefficients; Fullerene derivative; Inhibitory activity; Lung cancer cells; Non-small cell lung carcinomata; Quantitative structures; Structural descriptors; Cells; antineoplastic agent; fullerene derivative; thiophene; A-549 cell line; antineoplastic activity; aqueous solution; Article; cancer inhibition; cell survival rate; cell viability; controlled study; cytotoxicity; drug structure; drug synthesis; genetic algorithm; human; human cell; lung non-small cell carcinoma cell line; NCI-H1299 cell line; NCI-H460 cell line; photon correlation spectroscopy; priority journal; quantitative structure activity relation; water solubility
SDGs
Other Subjects
Biological organs; Cell culture; Computational chemistry; Diseases; Drug delivery; Fullerenes; Molecular graphics; Regression analysis; Cytotoxic effects; Determination coefficients; Fullerene derivative; Inhibitory activity; Lung cancer cells; Non-small cell lung carcinomata; Quantitative structures; Structural descriptors; Cells; antineoplastic agent; fullerene derivative; thiophene; A-549 cell line; antineoplastic activity; aqueous solution; Article; cancer inhibition; cell survival rate; cell viability; controlled study; cytotoxicity; drug structure; drug synthesis; genetic algorithm; human; human cell; lung non-small cell carcinoma cell line; NCI-H1299 cell line; NCI-H460 cell line; photon correlation spectroscopy; priority journal; quantitative structure activity relation; water solubility
Type
journal article