Journal des sciences théoriques et computationnelles
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Abstrait

How Far Away From Nature are We? Analysis of Correlation Similarities between Descriptors of the Drug Bank and Tripeptides Molecules

Eitner K, Gawęda T, Koch U

A Statistical analysis was performed of similarities between 2D topological descriptors from the Drug Bank molecule database and 8,000 tripeptides (all possible amino acid combinations encoded by nucleic acids). The correlation between theoretically calculated properties of tripeptide molecules (MW, AlogP, Topological PSA, hydrogen bond donors and hydrogen bond acceptors) and topological descriptors from Drug Bank showed major similarities between simple tripeptides and compounds with dedicated bioactivity developed in laboratories. The paper presents histograms for the distribution of the number of compounds with similar molecule properties as encoded by the descriptors. A simple, innovative methodology for the large scale analysis of statistical data and their correlation has been developed within our study. Some hypothesis indicates that highly processed food is a natural antibacterial and antiviral barrier. Our research in comparison with literature data proves that many xenobiotics are topologically similar to natural metabolites being tripeptides and some have similar therapeutic applications.