Molecular simulations of peptides: a useful tool for the development of new drugs and for the study of molecular recognition

Abstract

The study of the molecular recognition and self-organization properties of peptides has emerged in recent years as a very active and diverse field of research, ranging from biomedicine to biotechnology and even to material sciences. In the case of biomedicine, peptides can be used as ligands of biological receptors to gain insights into the structural, dynamical, and chemical determinants underlying the formation of complexes and identify new effectors of biological processes of interest. In the case of biotechnology and material science, short sequences have been used to understand the sequence determinants of the formation of ordered supra-molecular structures of nanoscale dimensions. In this work, we will describe our research activities in these two areas of modern chemical biology. In the first part, we will describe the development of a new, specific, potent, and selective anticancer peptide and its use to obtain the information needed to identify a non-peptidic small molecular lead to be used as an inhibitor of cancer growth. In the second part, we will describe the introduction of a new method for the description of the self-organization process at the basis of the growth of ordered supra-molecular structures held together by weak, non-covalent, yet specific interactions.