National Chemical Laboratory

About: National Chemical Laboratory is a facility organization based out in Pune, Maharashtra, India. It is known for research contribution in the topics: Catalysis & Enantioselective synthesis. The organization has 8891 authors who have published 14837 publications receiving 387600 citations.

1,2,3-Triazole derivatives as antitubercular agents: synthesis, biological evaluation and molecular docking study

Abstract: Searching for new active molecules against Mycobacterium tuberculosis (MTB) H37Ra, a small focused library of 1,2,3-triazoles has been efficiently prepared via a click chemistry approach. The newly synthesized compounds were tested against drug-sensitive MTB. Several derivatives were found to be promising inhibitors of MTB characterized by lower MIC values (5.8–29.9 μg mL−1). Among all the synthesized 31 compounds, 15e was the most active compound against MTB. Based on the results from the anti-tubercular activity, SAR for the synthesized series has been developed. The active compounds from the anti-tubercular study were further tested for anti-proliferative activity against THP-1, A549 and PANC-1 cell lines using MTT assay and showed no significant cytotoxic activity against these three cell lines except THP-1 at the maximum concentration evaluated. Further, the synthesized compounds were found to have potential antioxidant activities with an IC50 range of 10.1–37.3 μg mL−1. The molecular docking study of the synthesized compounds was performed against the DprE1 enzyme of MTB to understand the binding interactions. Moreover, the synthesized compounds were also analysed for ADME properties and all the experimental results promote us to consider this series as a starting point for the development of novel and more potent anti-tubercular agents in the future.

Polypropylene/Clay nanocomposites: Effect of compatibilizer on the thermal, crystallization and dynamic mechanical behavior

Abstract: Polypropylene (PP)/clay nanocomposites are prepared using different grades of PP, compatibilizers, and organically modified clays. The melt intercalation of the PP is carried out in presence of a compatibilizer. The nanocomposites are characterized using various techniques for the structure and properties. X-ray diffraction results indicate well-defined structures. Thermogravimetric analysis indicates improved thermal stability of PP/clay nanocomposites. Isothermal crystallization studies carried out using differential scanning calorimeter illustrate enhanced crystallization of PP in all the nanocomposites. Optical microscopic study demonstrates that the nanocomposites can be crystallized at higher temperatures, exhibiting well-defined birefringent structures. The dynamic mechanical analysis reveals higher storage moduli over a temperature range of -40°C to 120°C for nanocomposites, and the extent of increase in the storage modulus is dependent on the type of compatibilizer used.

General Melting Point Prediction Based on a Diverse Compound Data Set and Artificial Neural Networks

Abstract: We report the development of a robust and general model for the prediction of melting points. It is based on a diverse data set of 4173 compounds and employs a large number of 2D and 3D descriptors to capture molecular physicochemical and other graph-based properties. Dimensionality reduction is performed by principal component analysis, while a fully connected feed-forward back-propagation artificial neural network is employed for model generation. The melting point is a fundamental physicochemical property of a molecule that is controlled by both single-molecule properties and intermolecular interactions due to packing in the solid state. Thus, it is difficult to predict, and previously only melting point models for clearly defined and smaller compound sets have been developed. Here we derive the first general model that covers a comparatively large and relevant part of organic chemical space. The final model is based on 2D descriptors, which are found to contain more relevant information than the 3D de...