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Chiral recognition has attracted extensive attention in the field of pharmaceutical science as it plays an important role in understanding biological and pharmaceutical mechanisms. Chiral carbon dots (CCDs), which integrate the advantages of fluorescence properties and the unique chiral properties, have great potential in chiral recognition. However, the synthetic method, chirality, and optical enantioselective sensing performance of CCDs have been scarcely investigated. Herein, N,Cl-doped CCDs were prepared for the first time through a one-step hydrothermal method using vine tea as the precursor, and a natural deep eutectic solvent (NADES) as the eco-friendly solvent, doping agent, and chiral source. In this synthesis strategy of CCDs, the NADES integrates multiple functions to prepare novel CCDs without adding organic solvents, additional chiral sources and doping agents, providing a new method for the green synthesis of CCDs. The obtained N,Cl-doped CCDs exhibit a high quantum yield, great enantioselective recognition ability, outstanding enantiomeric percentage detection performance, and satisfactory sensitivity to L -lysine (L -Lys). The chiral sensing system of CCDs reported here is simpler for the detection of L -Lys by directly recording the change in fluorescence intensity without any other indicators. The enantioselectivity (FL/FD) reaches 5.46 and the detection limit for L -Lys is 10 nM, which are better than those previously reported. Interestingly, the fabricated CCD-based paper micro-sensor system with a smartphone shows good sensitivity and excellent storage stability for L -Lys detection. Both the CCD dispersion-based method and CCD paper microchip-based visual method can accurately determine L -Lys in actual samples with satisfactory recoveries (96.19–109.65% and 86.74–114.10%, respectively). Furthermore, by combining experiments with theoretical calculation, the response mechanism and the chiral optical activity of CCDs were elucidated in detail. This work opens up a new avenue not only for developing nanomaterials using green methods, but also for broadening the application prospects of chiral nanomaterials in clinical diagnosis and drug screening. [ABSTRACT FROM AUTHOR]

Dopamine transporter inhibition is deemed a promising approach to treating schizophrenia. This research paper outlines various QSAR models for molecules acting as dopamine transporter inhibitors. SMILES notation and local molecular graph invariants were utilized as descriptors for building QSAR models, with the Monte Carlo optimization method serving as a model developer. GA-MLR was used to obtain a QSAR model from the vast pool of 2D molecular descriptors. To test the quality, robustness, and predictability of the developed models, various statistical methods were employed and the model constructed with Monte Carlo optimization for split 2 is regarded as the best model with numerical values for the correlation coefficient (r2Train, r2Test), cross-validated correlation coefficient (q2Train, q2Test) and standard error of estimation (sTrain and sTest) equal to 0.8564, 0.9235, 0.8410, 0.8902, 0.397 and 0.339, respectively. The molecular fragments accounting for the increase/decrease in examined activity were defined and used for the computer-aided design of new compounds. Final assessment of the designed inhibitors was performed using molecular docking studies, highlighting exceptional correlation with the QSAR modeling results. Physicochemical descriptors were computed to predict ADME parameters, pharmacokinetic properties, drug-like nature, and medicinal chemistry friendliness to support drug discovery and according to the obtained results, all the designed molecules possess high drug-likeness. [ABSTRACT FROM AUTHOR]

Circular dichroism (CD) spectroscopy is a widely-used method in biochemistry, structural biology and pharmaceutical chemistry. More than 24 000 papers published in the past decade have included CD characterisations of proteins; many of those studies have also included other complementary chemical, biophysical, and computational chemistry methods. This tutorial review describes the background to the technique of CD spectroscopy and good practice methods for high quality data collection. It specifically focuses on both established and new methods and tools available for experimental design and interpretation, data processing, visualisation, analysis, validation, archiving, and accession, including tools developed to enhance the complementarity of this method with other structural and chemical biology studies. [ABSTRACT FROM AUTHOR]

The use of knowledge-based methods has been intimately connected with the field of co-crystal design since the seminal papers of Etter and Desiraju in the 1990s. Here we explain and exemplify how rational co-crystal design has been carried out in the past using crystal structure knowledge as well as presenting emerging methodologies for knowledge-based co-former selection. [ABSTRACT FROM AUTHOR]

This paper describes a methodology for the modification of phase transition temperatures using (±)-4'-methylmethcathinone solid solutions as an exemplar. This method serves to show that by varying the composition of the halide ion one can systematically alter the temperatures at which phase transitions can occur in order to evade the possibility of interconversion between polymorphs during processing or storage of materials. [ABSTRACT FROM AUTHOR]