Synthesis, Molecular Structure, Hirshfeld Surface Analysis, NCI-RDG, Spectral Characterization Analysis, Nonlinear Optical Properties, and in Silico Molecular Docking of (E)-3 (3H)-Ylidene) Benzo[4,5] Imidazo [1,2-C] Thiazole-1(3H)

Abstract

(E)-3-(3-(2-methoxyphenyl)-4-methylthiazol-2(3H)-ylidene) benzo[4,5] imidazo [1,2-c] thiazole-1(3H)-thione (EMBIT) was synthesized and studied thoroughly by means of X-ray diffraction and molecular modeling. In this study, geometrical analysis together with FT-IR, NMR, and UV-Vis characterizations were performed. Using density functional theory and the B3LYP/6-311G++(d,p) ++(d,p) set, geometric parameters accurately represent the structure, showing agreement between experimental and theoretical results. Various solvents were included in the calculations of the UV-Vis spectra, frontier molecular orbitals (FMOs), and global chemical reactivity descriptors (GCRD) calculations, revealing their potential for better prediction of energy gap values. The energy gap and some chemical descriptors analysis of the title compound indicated that it would be suitable for nonlinear optical properties and biological activity. Non-covalent bond interaction studies were conducted on EMBIT to investigate the intermolecular interactions. A deeper understanding of the electronic structure and chemical bonding patterns of the structure was gained by LOL and ELF studies. The computed polarizabilities and hyperpolarizabilities indicated that the molecule has non-linear optical properties and assessed the influence of the energetic gap values and electron delocalization character on enhancing NLO proprieties. The predictions of EMBIT's biological activity suggested potential as a cure for glaucoma, and molecular docking revealed the various bonds involved against two potential critical glaucoma factors Rock1 and Rock2. Rock2 is found to have a superior binding affinity, as evidenced by its highest binding energy of-8.7 kcal/mol and a lower Ki inhibition constant of 0.97. The EMBIT ligand's effectiveness in inhibiting the Rock2 protein is highly likely, as suggested by this.