Spectroscopic, quantum mechanical studies, ligand protein interactions and photovoltaic efficiency modeling of some bioactive benzothiazolinone acetamide analogs

In the present work, the molecules, N -(4-chlorophenyl)-2-[6-(benzoyl)-2-benzothiazolinone-3-yl]acetamide (CBBA), N -(6-methyl-2-pyridyl)-2-[6-(2-chlorobenzoyl)-2-benzothiazolinone-3-yl]acetamide (MCBA), N -(3-Chlorophenyl)-2-[6-(2-fluorobenzoyl)-2-benzothiazolinone-3-yl]acetamide (CFBA) and N -(6-methyl-2-pyridyl)-2-[6-(2-fluorobenzoyl)-2-benzothiazolinone-3-yl]acetamide (MFBA) have been synthesized followed by the study of vibrational spectra and electronic properties. Photochemical and thermochemical modeling of the title compounds is also performed to analyze its ability to be used as phtosensitizers in dye-sensitized solar cells (DSSCs) and the compounds are found to show good light harvesting efficiency (LHE) and good free energy of electron injection to be used in the photo-voltaic cells. The non-linear optical (NLO) activity of the compounds has been investigated and second-order hyperpolarizability values vary in the order CFBA > CBBA > MCBA > MFBA. Natural bond orbital analysis provided insights into the various possible intramolecular interactions. Molecular docking has been accomplished by the Schrodinger suite to understand the binding interactions of the analyzed ligands with Cyclooxygenase 1 (COX1). Molecular docking studies indicated that compound MFBA had the best binding affinity.