Peptides are fragments of proteins that carry out biological functions. They act as signaling entities via all domains of life and interfere with protein-protein interactions, which are indispensable ...in bio-processes. Short peptides include fundamental molecular information for a prelude to the symphony of life. They have aroused considerable interest due to their unique features and great promise in innovative bio-therapies. This work focusing on the current state-of-the-art short peptide-based therapeutical developments is the first global review written by researchers from all continents, as a celebration of 100 years of peptide therapeutics since the commencement of insulin therapy in the 1920s. Peptide "drugs" initially played only the role of hormone analogs to balance disorders. Nowadays, they achieve numerous biomedical tasks, can cross membranes, or reach intracellular targets. The role of peptides in bio-processes can hardly be mimicked by other chemical substances. The article is divided into independent sections, which are related to either the progress in short peptide-based theranostics or the problems posing challenge to bio-medicine. In particular, the SWOT analysis of short peptides, their relevance in therapies of diverse diseases, improvements in (bio)synthesis platforms, advanced nano-supramolecular technologies, aptamers, altered peptide ligands and in silico methodologies to overcome peptide limitations, modern smart bio-functional materials, vaccines, and drug/gene-targeted delivery systems are discussed.
Exploring different quantum chemical quantities for lead compounds is an ongoing approach in identifying crucial structural activity related features that are contributing into their biological ...activities. Herein, activity-related quantum chemical calculations were performed for the selected estrogenic stilbene derivatives using density functional theory (DFT) with B3LYP functional and 6-311++G** basis set. In addition, specific activity-related geometry-independent drug-like properties are discussed for these derivatives. To obtain the mathematical model that correlates the chemical descriptors with their measured estrogenic activities, the quantitative structure activity relationship (QSAR) is established using multiple linear regression (MLR) and support vector regression (SVR) methods. Satisfactory fit with a reasonable regression correlation coefficient ({\rm{R}}^{2}= 0.78R2=0.78) between predicted and experimental pEC_{50}pEC50 values is observed using MLR method. The present study identifies the essential physicochemical descriptors that effectively contribute in the estrogenic activity. The applied approach provides helpful insight into the designing novel estrogenic agents with improved anticancer activities.
Luciferins as the substrates of protein enzyme luciferase are oxidised in the presence of the enzyme luciferase to produce oxyluciferin and energy in the form of light. The solvent effect in ...biological media and interactions between solvents and luciferin are major points to explain bioluminescence reaction. In this study, we have focussed on the Hartree-Fock calculations of solvent-induced effects on the structural changes of keto and enolate and twisted intra-molecular charge transfer forms of oxyluciferin in different solvent media including water, dimethyl sulphoxide, acetonitryl, ethanol, aniline and cyclohexane using 6-311++G** basis set considering Onsager continuum solvation model, frequency analysis and nuclear magnetic resonance shielding calculation with gauge-included atomic orbital method. The polarity of the environment imposed a significant effect on the relative atomic charge distribution on the selected atoms of luciferin and its derivatives. So, this fact motivated us to report the changes of the relative CHELP - charges from electrostatic potentials - atomic charges of each luciferin derivatives. Among different employed solvents, water as a protic solvent could be suggested as the most suitable solvent. All solvents had no effect on the geometry conformation of luciferin; however, the results have shown that the case of keto luciferin was obviously different and ethanol could affect more the keto luciferin form. This investigation has given useful information about the improved potential activity of luciferin derivatives and its dependence on the environment that are known as the remarkable factors in colour shift.
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