2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023 (617-620)
АУТОР(И) / AUTHOR(S): Svetlana Jeremić, Milan Dekić, Violeta Jakovljević, Enisa Selimović, Amina Gusinac
Е-АДРЕСА / E-MAIL: sjeremic@np.ac.rs
DOI: 10.46793/ICCBI23.617J
САЖЕТАК / ABSTRACT:
Some natural compounds and their metal complexes have been proven to show a significant ability to inhibit some proteins. By using in silico techniques, we examined how effectively the biologically active natural compound barbarin and its Pt(II) complex inhibit penicillin-binding protein 1A (PBP1a). DFT calculations are used to optimize the geometry of ligands. Molecular docking analysis is used to evaluate the binding positions, inhibition constants, and binding energies of complexes formed between ligands and the PBP1a protein. The inhibitory potency of the investigated ligands is compared to that of lactivicin, an antibiotic that is already utilized in the treatment of Gram-negative and Gram-positive bacteria. Docking research revealed that the Pt(II)-barbarin complex inhibits the PBP1a protein significantly more effectively than lactivicin, while barbarin has a similar inhibitory activity as lactivicin. The theoretically obtained results were also confirmed experimentally, by treating Escherichia coli, Staphylococcus aureus, and Bacillus subtilis bacteria with a solution of barbarin. Based on the obtained results, barbarin and Pt(II)-barbarin complex can be considered as candidates for further investigations with the aim of their potential application in Streptococcus pneumoniae therapy.
КЉУЧНЕ РЕЧИ / KEYWORDS:
vanillin-based pyrido-dipyrimidine, DPPH, antioxidant mechanisms, thermodynamic parameters, DFT
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