title: Importance of fluorine in 2,3-dihydroquinazolinone and its interaction study with lysozyme.
abstract: The main aim of this study is to investigate the interaction of 7-fluoro-2,2-dimethyl-2,3-dihydroquinazolin-4(1H)-one with lysozyme through various spectrophotometric studies. The graph such as Stern-Volmer plot, modified Stern Volmer plot, double logarithmic plot and Van't Hoff plot were plotted to determine the various parameters essential for predicting the interaction. The interaction of the ligand with the protein was further confirmed by circular dichroism and NMR study. The molecular docking was performed and the results obtained were correlated with the other studies. The importance of fluorine was justified through the prediction of pKa values and the possible metabolic pathway using the in silico tools. In addition, the cytotoxicity of the compound was carried out using HeLa cancer cell.
authors.affiliation: Chemistry of Heterocycles & Natural Product Research Laboratory, Department of Chemistry, School of Advanced Sciences, VIT University, Vellore 632 014, Tamil Nadu, India.
authors.forename: K
authors.initials: K
authors.lastname: Hemalatha
authors.affiliation: Chemistry of Heterocycles & Natural Product Research Laboratory, Department of Chemistry, School of Advanced Sciences, VIT University, Vellore 632 014, Tamil Nadu, India. Electronic address: dr.g.madhumitha@gmail.com.
authors.forename: G
authors.initials: G
authors.lastname: Madhumitha
authors.affiliation: Department of Botany and Microbiology, Addiriyah Chair for Environmental Studies, College of Science, King Saud University, P. O. Box 2455, Riyadh 11451, Saudi Arabia.
authors.forename: Naif Abdullah
authors.initials: NA
authors.lastname: Al-Dhabi
authors.affiliation: Department of Botany and Microbiology, Addiriyah Chair for Environmental Studies, College of Science, King Saud University, P. O. Box 2455, Riyadh 11451, Saudi Arabia.
authors.forename: Mariadhas Valan
authors.initials: MV
authors.lastname: Arasu
mesh_terms: D005461:Fluorine; D007700:Kinetics; D062105:Molecular Docking Simulation; D009113:Muramidase / Q000737:chemistry / Q000378:metabolism*; D011485:Protein Binding; D011487:Protein Conformation; D052999:Quinazolinones / Q000737:chemistry* / Q000378:metabolism*; D013816:Thermodynamics
chemical_list: C000614595:7-fluoro-2,2-dimethyl-2,3-dihydroquinazolin-4(1H)-one; D052999:Quinazolinones; D005461:Fluorine; D009113:Muramidase
keywords: Dihydroquinazolinone; Fluorescence; Interaction; Lysozyme; Metabolism; Spectrophotometry