Defensins and Bioinformatics: In Silico Approaches for Novel Therapeutic Antimicrobial Peptides

Abstract

Defensins are antimicrobial proteins that help the immune system of animals and plants on avoiding pathogens and maintaining the body integrity. According to recent literature, humanity is in need of a new golden age of antibiotics as resistant bacterial strains are turning simple infections into lethal weapons. Therefore, defensins may help as biotechnological prototypes with an antibacterial profile to generate new antimicrobial drugs. In this work we present the in silico perspective of the molecular modeling, a subarea of Bioinformatic, as a tool to be used in comparative analysis of defensins to identify important molecular features that modulate their biological activity profile. Parameters such as electrostatic potential map, RMS and volume can be used in the structural analysis of mutants, helping to understand the defensins mechanism of action. Considering the absence of more effective, selective and low-toxicity antimicrobial treatments, this knowledge may help in designing these and other new molecules also contributing to the beginning of this new golden age of antibiotics so currently in need.

In silico analysis of non-synonymous single nucleotide polymorphisms of human DEFB1 gene

“…Deleterious SNPs of the DEFB1 gene may affect the interaction and functioning of other genes in the gene-gene interaction network. Physicochemical and molecular properties of the variant residues are sometimes different from the original structure, and the conservation of the structure is important for the preservation and execution of specific functions [37]. This encouraged us to study how the molecular properties differ from wild-type and variant amino acids using Project HOPE analysis.…”