Citronellal (CIT) also known as rhodinal, is a naturally occurring monoterpenoid aldehyde distinctly found in the distilled oils of Cymbopogon species. It is traditionally used in air freshener, cleaner, floor polishing, deodorants, deodorizer, fragrance component, moisturizing hand/body lotion, perfumes, and adhesives due to its lemon characteristic fragrance and therapeutic benefits. This study aimed to summarize the pharmacological activities and underlying mechanisms of CIT against different diseases, as well as its toxicological profile. The data was collected from various reliable and authentic literatures by searching different academic search engines, including PubMed, Springer Link, Scopus, Wiley Online, Web of Science, ScienceDirect, and Google Scholar. The findings imply that CIT possesses several pharmacological effects in various preclinical and pharmacological experimental systems. The results indicated that CIT demonstrated antioxidant, anti-inflammatory, antibacterial, antifungal, anthelminthic, and anticancer effects with beneficial effects in neurological and cardiovascular diseases. Our findings also indicated the toxic level of the phytochemical. In conclusion, it has been proposed that CIT has the capability to serve as a hopeful therapeutic agent, so further extensive clinical research is necessary to develop it as a reliable drug.

Molecularly imprinted polymers (MIPs) are a growing highlight in polymer chemistry. They are chemically and thermally stable, may be used in a variety of environments, and fulfill a wide range of applications. Computer-aided studies of MIPs often involve the use of computational techniques to design, analyze, and optimize the production of MIPs. Limited information is available on the computational study of interactions between the epinephrine (EPI) MIP and its target molecule. A rational design for EPI-MIP preparation was performed in this study. First, density functional theory (DFT) and molecular dynamic (MD) simulation were used for the screening of functional monomers suitable for the design of MIPs of EPI in the presence of a crosslinker and a solvent environment. Among the tested functional monomers, acrylic acid (AA) was the most appropriate monomer for EPI-MIP formulation. The trends observed for five out of six DFT functionals assessed confirmed AA as the suitable monomer. The theoretical optimal molar ratio was 1:4 EPI:AA in the presence of ethylene glycol dimethacrylate (EGDMA) and acetonitrile. The effect of temperature was analyzed at this ratio of EPI:AA on mean square displacement, X-ray diffraction, density distribution, specific volume, radius of gyration, and equilibrium energies. The stability observed for all these parameters is much better, ranging from 338 to 353 K. This temperature may determine the processing and operating temperature range of EPI-MIP development using AA as a functional monomer. For cost-effectiveness and to reduce time used to prepare MIPs in the laboratory, these results could serve as a useful template for designing and developing EPI-MIPs.

A systematic theoretical study on the molecular electronic structure of graphene and its oxides, including their interactions with molecular species of different polarity, was carried out. The influence of the O/C atomic ratio in the graphene oxides was also evaluated. Quantum chemical and COSMO-based statistical-thermodynamic calculations were performed. Geometry optimizations demonstrated that graphene sheets are structurally distorted by oxygen substitution, although they show high resistance to deformation. Furthermore, under axial O-C bonding, proton-donor and proton-acceptor centers are created on the graphene oxide surface, which could acquire an amphoteric character. In low-oxidized graphene oxides, H-bonding centers coexist with neutral highly polarizable π electron clouds. Deep graphene oxidation is also related to the formation of a quasi-two-dimensional H-bond network. These two phenomena are responsible for the exceptional adsorption and catalytic properties and the potential proton conductivity of graphene oxides. The current calculations demonstrated that the interactions of polar molecular species with deep-oxidized graphene derivatives are thermodynamically favorable, but not with low-oxidized ones. The capacity of the quantum chemical and COSMO-RS calculations to model all these issues opens the possibility of selecting or designing graphene-based materials with optimized properties for specific applications. Also, they are valuable in selecting/designing solvents with good exfoliant properties with respect to certain graphene derivatives.

Deep eutectic solvents (DES) represent a promising class of green solvents, offering particular utility in the extraction and development of new formulations of natural compounds such as ferulic acid (FA). The experimental phase of the study undertook a systematic investigation of the solubility of FA in DES, comprising choline chloride or betaine as hydrogen bond acceptors and six different polyols as hydrogen bond donors. The results demonstrated that solvents based on choline chloride were more effective than those based on betaine. The optimal ratio of hydrogen bond acceptors to donors was found to be 1:2 molar. The addition of water to the DES resulted in a notable enhancement in the solubility of FA. Among the polyols tested, triethylene glycol was the most effective. Hence, DES composed of choline chloride and triethylene glycol (TEG) (1:2) with added water in a 0.3 molar ration is suggested as an efficient alternative to traditional organic solvents like DMSO. In the second part of this report, the affinities of FA in saturated solutions were computed for solute-solute and all solute-solvent pairs. It was found that self-association of FA leads to a cyclic structure of the C28 type, common among carboxylic acids, which is the strongest type of FA affinity. On the other hand, among all hetero-molecular bi-complexes, the most stable is the FA-TEG pair, which is an interesting congruency with the high solubility of FA in TEG containing liquids. Finally, this work combined COSMO-RS modeling with machine learning for the development of a model predicting ferulic acid solubility in a wide range of solvents, including not only DES but also classical neat and binary mixtures. A machine learning protocol developed a highly accurate model for predicting FA solubility, significantly outperforming the COSMO-RS approach. Based on the obtained results, it is recommended to use the support vector regressor (SVR) for screening new dissolution media as it is not only accurate but also has sound generalization to new systems.

Prolamin-based particles loaded with bioactive molecules have attracted widespread attention from scientists due to their novel properties in chemistry, physics, and biology. In the self-assembly process of biopolymer-based nanocapsules, noncovalent interactions are the main driving forces for reducing bulk materials to the nanoscale and controlling the release of bioactive molecules. This article reviews the types of interaction forces, binding strength, binding active sites, molecular orientation, and binding affinity that affect the release profile of bioactive molecules during the preparation of protein stabilizer particles. Different preparation formulations, the use of different biopolymers, the inherent nature of the loaded bioactive molecules, and external factors (including pH, biopolymer concentration, temperature, salt, ultrasonication, and atmospheric cold plasma treatment) lead to different types and strengths of intra- and intermolecular interactions. Strategies, such as pH, ultrasonication, and atmospheric cold plasma, to change the protein conformation are key to improving the binding strength between proteins and bioactive substances or stabilizers. This review provides some guidance for scientists and technicians dedicated to improving loading efficiency, delaying release, enhancing colloidal stability, and exploring the binding behavior among proteins, stabilizers, and bioactive molecules.

Tuning the full-color emission of polymers holds significant promise. However, preparing unconventional luminescence polymers with color-tunability in dilute solution and understanding the relationship between non-covalent interactions and luminescent behavior remains a great challenge. We report two emitters (P1 and P2) incorporating tetracoordinate boron. The P1 with non-conjugated D-π-A structure, exhibited red delayed fluorescence at 645 nm with quantum yield of 9.15% in aggregates. Notably, the emission wavelength of P1 can be tuned from 418 to 588 nm at different solvent. Similarly, the emission wavelength of P2 can also be adjusted by manipulating the interactions between the solvent and fluorophore. Experimental characterization and theoretical calculations indicate that the B←N bond and electronic interactions between solvent and fluorophore significantly regulate the equilibrium the electrostatic potential (ESP) and the intramolecular O···O interactions of P1, thereby modulating its emission wavelength. Additionally, these polymers showed excellent potential in fluoride ions detection. This work provides new insights into the complex effects of intermolecular interactions on luminescent properties.

Pyroptosis is an inflammatory programed cell death process that plays a crucial role in cancer therapeutic, while Gasdermin-D is a critical effector protein for pyroptosis execution. This review discusses the intricate interactions between Gasdermin-D and some non-coding RNAs (lncRNA, miRNA, siRNA) and their potential application in the regulation of pyroptosis as an anticancer therapy. Correspondingly, these ncRNAs significantly implicate in Gasdermin-D expression and function regarding the pyroptosis pathway. Functioning as competing endogenous RNAs (ceRNAs), these ncRNAs might regulate Gasdermin-D at the molecular level, underlying fatal cell death caused by cancer and tumor propagation. Therefore, these interactions appeal to therapeutics, offering new avenues for cancer treatment. It address this research gap by discussing the possible roles of ncRNAs as mediators of gasdermin-D regulation. It suggest therapeutic strategies based on the current research findings to ensure the interchange between the ideal pyroptosis and cancer cell death.

The plum seed protein isolates (PSPI) were used to prepare a gel by probiotics fermentation. The effects of fermentation time (from 0 to 12 h) on the physicochemical properties of PSPI gel were evaluated. The results showed that PSPI started to form a gel after 6 h of fermentation, as evidenced by a decrease in pH from 6.6 to 5.2, an increase in particle size from 10 μm to 40 μm, appearance of a new peak with retention time of 10 min in gel filtration high-performance liquid chromatography, and formation of aggregation and porous structure observed by fluorescence and scanning electron microscope. The PSPI gel from 9 h of fermentation exhibited the highest viscosity (318 Pa.s), storage modulus (18,000 Pa), water holding capacity (37 %), and gel strength (21.5 g) due to stronger molecular interactions such as hydrogen bond, electrostatic, hydrophobic interaction and disulfide bond. However, increasing fermentation time over 9 h led to disrupture of PSPI gel. Furthermore, the subunit around 15 kDa of PSPI disappeared after fermentation, indicating that the formation of PSPI gel was induced by both acidification and partial hydrolysis. Our results suggest that PSPI can provide an alternative for developing plant-based gel products.

Alzheimer\'s disease (AD) is the most prevalent type of dementia; therefore, there is a high demand for therapeutic medication targeting it. In this context, extensive research has been conducted to identify molecular targets for drugs. AD manifests through two primary pathological signs: senile plaques and neurofibrillary tangles, caused by accumulations of amyloid-beta (Aβ) and phosphorylated tau, respectively. Thus, studies concerning the molecular mechanisms underlying AD etiology have primarily focused on Aβ generation and tau phosphorylation, with the anticipation of uncovering a signaling pathway impacting these molecular processes. Over the past two decades, studies using not only experimental model systems but also examining human brains have accumulated fragmentary evidences suggesting that REELIN signaling pathway is deeply involved in AD. Here, we explore REELIN signaling pathway and its involvement in memory function within the brain and review studies investigating molecular connections between REELIN signaling pathway and AD etiology. This review aims to understand how the manipulation (activation) of this pathway might ameliorate the disease\'s etiology.

The current landscape of perfluoroalkyl substances (PFAS) extraction methodologies presents significant challenges, particularly for multiple PFAS with different carbon chain lengths. This study introduced an energy-driven strategic approach for screening deep eutectic solvents (DESs) to effectively remove a diverse range of PFAS, including perfluoroalkylcarboxylic acids (PFCAs), perfluoroalkanesulfonic acids (PFSAs), and perfluoroalkyl amides (FAAs), from contaminated environments (total 13 target compounds). Utilizing energy-based screening, we identified DES candidates with high affinity for a spectrum of PFAS compounds from 1234 potential starting materials of eutectic systems. Key findings revealed the superior removal efficiency of tributylphosphineoxide/2-methylpiperazine system, exceeding 99 % for various PFAS with different carbon chain lengths in real environmental water samples. Additionally, we elucidated the molecular interactions between DESs and PFAS through ab initio molecular dynamics (AIMD) simulations, providing valuable insights into the mechanisms governing the removal process. The mechanism of extraction involves hydrogen bond network topology and structural organization, with DESs capable of extracting PFAS while maintaining a weakly aggregated state of target molecules and minimizing the impact on the intrinsic structures of DES. The proposed system forms a dynamic, complementary, and flexible non-covalent interaction network structure with PFAS. The study advances the understanding of DES as a designable, effective, and sustainable alternative to conventional solvents for PFAS remediation, offering a significant contribution to environmental chemistry and green technology.