Synthesis, single crystal, TD-DFT, molecular dynamics simulation and DNA binding studies of carbothioamide analog

In this work, analog 3b (5-(4-(dimethylamino) phenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide) of pyrazoline derivative was produced based on the active site (CYP51) analysis. To eluci-date its molecular structure, various techniques including FT-IR, UV-visible, NMR, mass spectrometry and X-ray crystallography were utilised. The bond lengths and bond angles occur in monoclinic with P21/n space group for 3b, and z = 8 corresponds to compound 3b, and the lattice parameters show, a = 14.5480(14) angstrom, b = 17.0119 (17) angstrom, c = 14.6257(14) angstrom, alpha = 90, beta = 98.646(3), gamma= 90 per unit cell. Analog 3b also showed significant antifungal activity against candida strains, C. albicans, C. glabrata, and C. tropicalis and molecular docking per-formed at the active site of 14-alpha demethylase, and an estimated ADME assay was calculated. In addition, simulation of the CYP51 protein-ligand complexes at a time scale of 100 ns showed that the mean RMSD is 0.31 nm. According to the simulation and MMGBSA data, protein-ligand complexes are stable and exhibit stable interactions up to 100 ns of simulation time. The DNA binding was revealed by using UV-vis, fluorescence and cyclic voltammetry measurements. TD-DFT calculation was used to study several computational structural characteristics of molecule. We also used Hirshfeld surface analysis (HSA), FTIR, UV-Vis. and NMR spectra to compare the structural features of theoretical and experimental findings of the molecule 3b. The comprehensive in-silico and experimental study confirm the synthesised pyrazoline analog's antifungal, antioxidant, and DNA binding properties.