Synthesis, molecular structure, spectroscopic, electronic properties, molecular docking, and molecular dynamics...

This paper reports a comprehensive multi-step synthesis, characterization using various analytical techniques, and theoretical analysis of a novel hybrid 1,2,3-Triazole-Thiosemicarbazones compound 5. The structure of the 1,2,3-triazole-thiosemicarbazone 5 was confirmed through detailed analyses such as NMR (¹H and ¹³C), IR, and UV techniques. Also, a Density Functional theory (DFT) investigation was carried out on compound 5 to support experimental results by utilizing the B3LYP approach with the 6-311 + +G(d,p) basis set. The observed FT-IR NMR, and UV-Vis spectra match well with the simulated spectra. The electronic transition happened between n → π*. The stability of the compound is analyzed by NBO. Various chemical parameters were obtained using Frontier Molecular Orbital analysis and confirmed the presence of intermolecular charge transfer (ICT). The qualitative studies of reactive sites are obtained by Molecular Electrostatic Potential. Using DFT theory NLO studies carried out. The topological studies like ELF and LOL carried on the compound to know the electron density and binding nature around an atom. The weak interactions are identified by non-covalent interactions (NCI) and RDG. Furthermore, in-silico molecular docking and dynamics simulations were carried out, complemented by ADMET predictions to assess interactions between this derivative and the active sites of ESR1 (Estrogen Receptor Alpha) after a pharmacological network study. The findings demonstrated strong binding affinity of the synthesized 1,2,3-triazole-thiosemicarbazone hybrid with ESR1, displaying a binding energy score of -6.48 Kcal mol^-1, and also confirmed the notable stability of the complex through molecular dynamics studies.