In silico exploration of potential breast cancer drugs
DOI:
https://doi.org/10.59471/ijhsc2024171Keywords:
Nitrosoline, Cathepsin B Inhibitors, Molecular DockingAbstract
Introduction: breast carcinoma is the most common neoplasm among women. One of the current problems is
the emergence of drug resistance. Cathepsin B is a cysteine protease that is overexpressed in tumor tissue. The
search for new therapeutic alternatives derived from the nitroxoline nucleus constitutes an encouraging solution
against the disease.
Objective: to evaluate in silico potential cathepsin B inhibitors as therapeutic targets in the treatment of breast
carcinoma.
Methods: from the PubChem database, 12 ligands derived from the nitrosoline nucleus were obtained, which were converted to 3D and their energy was minimized by applying the GAFF force field. The specific characteristics of the protease active site were determined with the Proteins Plus web server to carry out molecular docking studies with Autodock Tools.
Results: ligands 1511784, 14125599 and 45487202 showed a favorable affinity energy (ΔG=-5,56; -5,51 and
-5.08 respectively) and inhibition constant by inhibiting key residues of the catalytic site of cathepsin B. The
amino acids were: His199, His110, His111, Gln23 and Gly198. The main interaction was by hydrogen bonding.
Conclusions: nitrosoline contains anticancer properties. Ligands 1511784, 14125599 and 45487202 constitute
potential drugs against breast cancer. Therefore, in silico analyzes reduce the cost of current research and
contribute to the specificity and immunogenicity of therapies and pharmacological biosafety
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