Modeling nanovectors for cancer treatment
Abstract
The conjugation of nanostructures with bioactive molecules is used for diagnosis and treatment of cancer. Quercetin (QUE) is a flavonoid with antioxidant effect that inhibits oxidative stress and viability of cancer cells. Phaseolus lunatus (PHA) is a lectin with affinity to N-acetyl-D-galactosamine (GalNAc) structures, thus agglutinates blood group A erythrocytes. The objective of this paper was to model the interaction between QUE, PHA with carbon nanotubes multiwalled carboxylic (CNTMW-co) docking and dynamic molecular, using HEX6.3 and AMBER22. Six interactions sites were identified between QUE and PHA (F12-V114-N129-D217-D218-W219), while CNTMW-co not interfere with the recognition sites of GalNAc of the lectin. In conclusion, the implementation of nanovectors coupled to QUE and PHA could improve the cytotoxic effect on cancer cells.
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Copyright (c) 2023 Holanda Cruz-Luis, María Hernández Huerta, Carlos Romero Díaz, Eduardo L. Pérez Campos, Laura Pérez Campos Mayoral, Alma D. Pérez Santiago
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