Because of their commanding properties, ultrashort and short peptides are gaining significance as viable candidates for molecular self-assembly, which is a naturally inspired approach for developing supramolecular structures and can be used to design various strategies of significance in the field of biomaterials. Self-assembly of biomolecules like proteins, lipids, and nucleic acids is observed in living organisms, various biological-process-based examples like amyloid-β plaque formation, lipid bilayer assembly, and the complementary binding of the nucleotide bases of nucleic acids involve self-assembly. Among all biomolecules, peptide-based self-assembly has the advantage of the availability of the source, peptides can be easily synthesized or obtained from the natural degradation process and can be engineered to modulate their action, making them an area of immense interest for research. Multiple modification options provide a wide area for the engineering of amino acid sequences. Understanding of the amino acid residues with their existing properties and modified properties is very helpful for further improvements. Computational approaches like molecular dynamics simulations provide atomistic-level insight into the self-assembly process, by which newer physical-chemical modifications can be planned. Virtual screening of the peptides on the basis of their properties and probability for the desired activity are helpful as well. Engineered and programmed peptides have been reported for various applications like drug delivery and target specific formulations. A combined approach of computational and experimental studies is helpful to understand and optimize the self-assembly process and mechanism at the atomic level. These self-assembled ultrashort peptides have been used in a wide range of applications from hydrogels to drug delivery agents, biosensors, emulsifiers, and so on.

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The leaves of Catharanthus roseus (L.) G. Don contain a large number of diverse secondary metabolites, making them comparably complex. The Catharanthus genus has received increased interest from scientists in recent years due to its extensive applications in several domains, including the pharmaceutical sector, where precise characterization of its characteristics is required. An effective inquiry technique is needed for chemo-profiling to identify the metabolites in plant samples. The main goal of this research is to provide supplementary data on the chemical composition of the leaves of twenty-five different accessions of C. roseus through the application of gas chromatography-mass spectrometry (GC-MS). The study’s findings reveal the existence of a vast number of phytochemicals, allowing for a comparison of the different accessions. Furthermore, a meticulous statistical analysis of this data using principal components analysis (PCA) and a heatmap, and hierarchical cluster analysis (HCA) may aid in providing more relevant information on C. roseus leaves for possible investigation of their metabolites in further scientific studies.