Work

A Computational Challenge of Guanine Quadruplex Involvement in Anticancer Antibiotics

Year: 2026

Type: article

Abstract: Small bioactive molecules show significant propensity to form noncovalent addition complexes with guanine quadruplexes, G4. The stabilization energies of these complexes have been computed precisely at the sufficiently high 6-31G** basis set level of density functional quantum chemical theory, DFT. A decisive factor in present model computations is the adopted size of G4 models, whether these consist simply of stacked quanine quartets, or also involve (deoxy)ribose-phosphate fragments of proper nucleic acids. The challenge is in the preservation of physico-chemical accuracy of DFT computations with increasing sizes of models, involving upwards of 120 atoms for the simplest two-layer G4, plus at least 60 pentose-phosphate linker atoms per each pair of guanine quartets. Bioactive ligand sizes add to the requirements for further rigorous analyses of the roles of G4 complexes in biological processes, which thus remain necessarily open-ended.

Source: International Journal of Molecular Sciences

DOI: 10.3390/ijms27083504

Authors: Snezhana M. Bakalova, Nikoleta Kircheva, Silvia Angelova, Jose Kaneti

Institutions: Bulgarian Academy of Sciences, Institute of Organic Chemistry with Centre of Phytochemistry, Plovdiv University, Institute of Optical Materials and Technologies Jordan Malinowski

Language: English

Topic: DNA and Nucleic Acid Chemistry

Subfield: Molecular Biology

Field: Biochemistry, Genetics and Molecular Biology

Domain: Life Sciences

Open Access status: gold

Estimated APC paid: $3,499

Funder: Bulgarian National Science Fund