COMPUTATIONAL MODELING OF CRUZIOSEPTIN CC-17 EXTRACTED FROM THE FROG Cruziohyla calcarifer
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Abstract
The inappropriate use of antibiotics has led to an increase in the rate of bacterial resistance, therefore, the study of new compounds with bioactive properties has been essential to face the challenge caused by the lack of effective drugs for the treatment of infections caused by a wide range of bacteria. In this sense, the present research work focuses on the computational modeling of Cruzioseptin CC-17 belonging to the family of peptides extracted from the exudate of the Cruziohyla calcarifer frog. Initially, the characterization of the peptide was carried out based on its physicochemical properties and the elucidation of its secondary structure. In addition, molecular docking was performed to analyze the activity of the different enzymes present in Escherichia coli, Staphylococcus aureus and Candida albicans and with molecules present in the bacterial cell membrane. The results show that Cruzioseptin CC-17 is a peptide which secondary structure is predominantly composed of alpha helical regions and has a net charge of +2 which gives it the basic character, has an isoelectric point of 8.6 and is composed of a 52.7% by hydrophobic amino acids, which confirms its cationic character. In the other hand, molecular docking results shows that the bioactivity of the peptide can be explained based on a concentrated attack mechanism on the bacterial cell membrane where the cell lysis occurs by the electrostatic interactions between Cruzioseptin CC-17 with the different molecules
of the cell membrane.
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