Vasantha Kumar, B. C. and Savithri, K. and Chandra and Kaur, Manpreet and Jasinski, Jerry P. and Revanasiddappa, H. D. (2018) 4-Chloro-2-(5,6-dihydro-benzo4,5imidazo1,2-cquinazolin-6-yl)-phenol (HL); synthesis, characterization, crystal structure, Hirshfeld surface analysis and BSA binding studies. Journal of Molecular Structure, 1173. 481 - 489. ISSN 0022-2860
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A new asymmetric bidentate Schiff-base molecule 4-Chloro-2-(5,6-dihydro-benzo4,5imidazo1,2-cquinazolin-6-yl)-phenol (HL), has been synthesized and characterized using physicochemical and spectroscopic techniques, single crystal X-ray diffraction and Hirshfeld surface analysis. Crystal structure analysis reveals that the compound crystallized in the orthorhombic system in the Pbca space group. The in vitro interactions of the synthesized compound, with bovine serum albumin was thoroughly investigated using UV–Vis absorption in combination with fluorescence quenching techniques, and these methods were used to determine the binding parameters also the mechanism of interaction behind the new compound HL bound to BSA. Values of the binding constants (Kb) were about ∼105 M−1 signifying a moderate interaction between HL and BSA making the protein suitable for transportation and delivery of the compound. Thermodynamic parameters also revealed binding through weak van der Waals forces and hydrogen bonding interactions of HL to BSA. The results obtained from docking studies were consistent and complemented those derived from other experimental studies.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | Single-crystal X-ray study, BSA binding, Molecular docking, Hirshfeld analysis |
| Subjects: | C Chemical Science > Chemistry |
| Divisions: | Department of > Chemistry |
| Depositing User: | Manjula P Library Assistant |
| Date Deposited: | 02 Jul 2019 09:51 |
| Last Modified: | 02 Jul 2019 09:51 |
| URI: | http://eprints.uni-mysore.ac.in/id/eprint/4263 |
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