X-ray diffraction and molecular modelling of the structural properties of an aromatic compound with biological

Abstract

This thesis investigates the synthesis, structural characterization, and potential applications of EMBIT (E)-3-(3-(2-Methoxyphenyl)-4-Methylthiazol-2(3H)-ylidene) Benzo[4,5]imidazole[1,2-c]thiazole-1(3H)-thione, a novel compound with promising nonlinear optical (NLO) and therapeutic properties. The research begins with a review of thiazole derivatives, emphasizing their role in pharmaceuticals, agrochemicals, and NLO materials, as well as their diverse biological activities. Experimental and theoretical techniques, particularly X-ray diffraction and quantum mechanical methods, were employed to determine the molecular structure of EMBIT. The synthesis of EMBIT was thoroughly characterized using X-ray diffraction, NMR, IR spectroscopy, and Density Functional Theory (DFT) calculations, confirming its molecular properties. Computational analysis revealed EMBIT’s electronic structure, reactivity, and potential for NLO applications, highlighting its high polarizability and reactivity, making it a promising candidate for future material science and optical technologies. Further investigations into EMBIT’s NLO behavior, biological activity against glaucoma-related targets, and pharmacokinetic predictions were conducted. The compound demonstrated significant first- and second-order hyperpolarizabilities and promising bioactivity, particularly in inhibiting ROCK2, suggesting its therapeutic potential. Despite pharmacokinetic challenges, EMBIT and its derivatives present a strong foundation for optimization, paving the way for future research in advanced materials and biotechnology.