Abstract
The structural, spectroscopic various physico-chemical and biological characteristics of the organic molecule benzil (BZL) and derivatives, 1,2-bis(4-methylphneyl)-1,2-ethanedione (DMB), 4,4′-difluorobenzil (DFB), 4,4′-dichlorobenzil (DCB) and 4,4′-dibromobenzil (DBB) have been studied by various computational methods. The experimental and scaled simulated Raman and IR spectra were compared and found close agreement. Assignments of important peaks are also presented. Detailed information pertaining to the local and global reactivity and other properties like electrophilic and nucleophilic characteristics were analysed. The hyperactive pressure was measured in terms of polarizability and corresponding biological properties were validated to identity reactive sites. Prediction of Activity Spectral Studies (PASS) predicts the biological activity of the compounds and it is found that the candidate molecules can be used as feruloyl esterase inhibitor, bisphosphoglycerate phosphatase inhibitor and Prolylaminopeptidase inhibitor. The crystals structures of those receptors are taken from the protein data bank and docking studies indicates stable complex with the receptors and candidate molecules. Light harvesting efficiency, followed by photovoltaic modelling shows that DMB is the best compound to be used in the DSSC to get the best output.
Highlights
Benzil, an yellow coloured solid is usually synthesised by the oxidation of benzoin, an aromatic 1,2-diketone which is widely used as an important organic intermediate and organic raw material for the manufacture of different types of drugs, insecticides and used for curing free radicals during the synthesis of various polymers [1]
Photovoltaic modelling shows that DMB is the best compound to be used in the dye sensitised solar cells (DSSC) to get the best output
The results indicate that for BZL to be better inhibitor of feruloyl esterase, bisphosphoglycerate phosphatase and prolylamino peptidase resulting in its inhibitor property, it has to have a more negative eletrophlicity index while the ionization energy, electron affinity and chemical softness ought to be more positive (Table 5)
Summary
An yellow coloured solid is usually synthesised by the oxidation of benzoin, an aromatic 1,2-diketone which is widely used as an important organic intermediate and organic raw material for the manufacture of different types of drugs, insecticides and used for curing free radicals during the synthesis of various polymers [1]. Benzil single crystal growth and characterization is reported in literature [4]. The synthesis, spectroscopic characterization, thermal study and biological evaluation of nickel and copper complexes with tetradentate ligand which was derived from benzil and 5-amino-1,3, 4-thiodiazole-2-thiol was reported by Chandra et al [8]. Harada et al [10] reported the comparison of benzil and trifluoromethyl ketone (TFK)-mediated carboxylesterase inhibition using classical and 3D-quantitative structure activity relationship analysis. Subarkhan et al [11] reported the synthesis of a series of binuclear ruthenium(II) arene benzil bis(benzoylhydrazone) complexes and screened for their cytotoxicity activities. The spectral analysis of benzil (BZL) and similar derivatives, 1,2-bis(4-methylphneyl)-1,2-ethanedione (DMB), 4,40-difluorobenzil (DFB), 4,40-dichlorobenzil (DCB) and 4, 40-dibromobrnzil (DBB) are performed and compared with theoretical values. Various other quantum mechanical properties like stability, frontier molecular orbital properties, electrostatic potential, first order hyperpolarizability analysis to predict the non linear activity, light harvesting efficiency analysis, electronic spectra simulation, biological activity prediction followed by molecular docking and quantitative structure activity relationship to predict the biological properties as a function of observed descriptors were performed in high levels of theory
Sign-in/Register to view highlights & summary 
Published Version (
Free)
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call