Modeling of Amino Acids’ Chemical Reactivity Against Cancer

Overview

Chemistry of amino acids is incredibly versatile, they are fundamental building blocks, playing a vital function in a variety of bio -chemical processes. They are composed of an amino group ( -NH2), a carboxylic acid group ( -COOH), and a distinct side chain attached to a central carbon atom. The composition and structure of this variable side chain determines each amino acid's distinct properties and functions in variety applications. Using the APD database as the primary data source, theoretical modeling research was conducted on various amino groups and their properties in relation to amine composition, size, 3-dimensional structure, positive charge at the amino group, and the type of organic chain’s length. There were 1,547 physico -chemical features extracted with the propy package in Python, and these features characterize the sequence through the percentage of each amino acid present in the sequence (amino acid composition, 20 features); the percentage of each pair of amino acids in the sequence (total of 400 features); the correlation between pairs of amino acids in a specific feature, such as charge, at various distances, and various other features that describe the peptide in terms of polarizability, free energy, van der Waals forces. We discovere d that the positive charge of amino acids influences their reactivity with negatively charged lipids. Another important factor in reactivity against cancer was hydrophobicity, which is determined by the amino acid’s structure. These findings could benefit experimental chemists by pre - selecting specific groups of amino acids based on their targeted reactivity against cancer, saving time in experiments. South Carolina

Competition history

• JSHS 2024 Category not listed

Resources

• National JSHS abstract book ↗

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