Design, synthesis, molecular docking and DFT studies on novel melatonin and isatin based azole derivatives.

In order to address the pressing demand for newer broad-spectrum antifungal medicines with enhanced activity, computer modelling was utilised to rationally develop newer antifungal azole-based drugs. Based on the drug and active sites of the Lanosterol 14 alpha-Demethylases (LAD) of the prominent fungal pathogen Candida albicans interaction, Novel triazole-linked melatonin and isatin derivatives 7a-d and 8a-d were synthesised using bioisosterism. Besides the experimental synthesis and subsequent characterization, the present study focused on obtaining optimised geometries, frequency calculations, and TD-DFT studies of the synthesised molecules. We also performed molecular docking studies to explore the inhibitory ability of the synthesised compounds against the active sites of the Lanosterol 14 alpha-Demethylases (LAD) of the prominent fungal pathogen Candida albicans. The binding interactions resulted in positive findings, demonstrating the involvement of the synthesised compounds in the suppression of fungal growth. Comparative analysis of the binding potential of the synthesised molecules and commercially available drug fluconazole revealed a remarkable note: the docking scores for the designed drugs 7b, 7c, and 8c are much greater than those of the fluconazole molecule. The in silico study of the designed series of drug molecules serves as an important guideline for further exploration in the quest for potent antifungal agents.

Superconductivity of the bulk MgB(2)+nano(n)-SiC composite system: a high field magnetization study.

We study the effect of nano(n)-SiC addition on the crystal structure, critical temperature (T(c)), critical current density (J(c)) and flux pinning in MgB(2) superconductors. X-ray diffraction patterns show that all the samples have MgB(2) as the main phase with a very small amount of MgO; further, with n-SiC addition the presence of Mg(2)Si is also noted and confirmed by scanning electron microscopy (SEM) and energy-dispersive spectroscopy (EDS). The T(c) value for pure MgB(2) is 18.9 K under 8 T applied field, while it is 20.8 K for the 10 wt% n-SiC doped sample under the same field. This points towards the increment in the upper critical field value with n-SiC addition. The irreversibility field (H(irr)) for the 5% n-SiC added sample reached 11.3, 10 and 5.8 T, compared to 7.5, 6.5, and 4.2 T for the pure MgB(2) at 5, 10 and 20 K, respectively. The critical current density (J(c)) for the 5 wt% n-SiC added sample is increased by a factor of 35 at 10 K and 6.5 T field and by a factor 20 at 20 K and 4.2 T field. These results are understood on the basis of superconducting condensate (sigma band) disorder and ensuing intrinsic pining due to B-site C substitution clubbed with further external pinning due to available n-SiC/Mg(2)Si pins in the composite system.