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.

中文翻译：

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某些生物活性苯并噻唑啉酮乙酰胺类似物的光谱，量子力学研究，配体蛋白相互作用和光伏效率建模

在本工作中，分子N-（4-氯苯基）-2- [6-（苯甲酰基）-2-苯并噻唑啉酮-3-基]乙酰胺（CBBA），N-（6-甲基-2-吡啶基）- 2- [6-（2-氯苯甲酰基）-2-苯并噻唑啉酮-3-基]乙酰胺（MCBA），N-（3-氯苯基）-2- [6-（2-氟苯甲酰基）-2-苯并噻唑啉酮-3-基乙酰胺（CFBA）和N合成了-（6-甲基-2-吡啶基）-2- [6-（2-氟苯甲酰基）-2-苯并噻唑啉酮-3-基]乙酰胺（MFBA），然后研究了振动光谱和电子性质。还进行了标题化合物的光化学和热化学建模，以分析其在染料敏化太阳能电池（DSSC）中用作光敏剂的能力，发现该化合物显示出良好的光收集效率（LHE）和良好的电子注入自由能用于光伏电池。已经研究了化合物的非线性光学（NLO）活性，并且二阶超极化率值以CFBA> CBBA> MCBA> MFBA的顺序变化。自然键轨道分析提供了对各种可能的分子内相互作用的见解。Schrodinger套件已完成分子对接，以了解所分析配体与环氧合酶1（COX1）的结合相互作用。分子对接研究表明化合物MFBA具有最佳结合亲和力。