RESUMEN
Reflectins are a family of intrinsically disordered proteins involved in cephalopod camouflage, making them an interesting source for bioinspired optical materials. Understanding reflectin assembly into higher-order structures by standard biophysical methods enables the rational design of new materials, but it is difficult due to their low solubility. To address this challenge, we aim to understand the molecular self-assembly mechanism of reflectin's basic unit-the protopeptide sequence YMDMSGYQ-as a means to understand reflectin's assembly phenomena. Protopeptide self-assembly was triggered by different environmental cues, yielding supramolecular hydrogels, and characterized by experimental and theoretical methods. Protopeptide films were also prepared to assess optical properties. Our results support the hypothesis for the protopeptide aggregation model at an atomistic level, led by hydrophilic and hydrophobic interactions mediated by tyrosine residues. Protopeptide-derived films were optically active, presenting diffuse reflectance in the visible region of the light spectrum. Hence, these results contribute to a better understanding of the protopeptide structural assembly, crucial for the design of peptide- and reflectin-based functional materials.
RESUMEN
In the last decades computer-aided drug design techniques have been successfully used to guide the selection of new hit compounds with biological activity. These methods, that include a broad range of chemoinformatic and computational chemistry algorithms, are still disciplines in full bloom. In particular, virtual screening procedures have celebrated a great popularity for the rapid and cost-effective assessment of large chemical libraries of commercial compounds. While the usage of in silico techniques promises an effective speed-up at the early-stage of the development of new active compounds, computational projects starting from scratch with raw chemical data are often associated with resource- and time-consuming preparation protocols, almost blunting the advantages of using these techniques. In order to help facing these difficulties, in the last years several chemoinformatic projects and tools have emerged in literature and have been useful in preparing curated databases of chemical compounds for high-throughput virtual screening purposes. The review will focus on the detailed analysis of free databases of commercial chemical compounds that are currently employed in virtual screening campaigns for drug design. The scope of this review is to compare such databases and suggest the reader on how and in which conditions the usage of these databases could be recommended.
