Rezaei Kahkha Jaleh, Marzieh (2021) Computational study on the anti-breast cancer activity of flavonoid derivatives as protein kinase inhibitors. Masters thesis, University of Zabol.
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Abstract
Flavonoids are polyphenolic compounds with antioxidant and radical scavenging activities, which are found in almost all natural products. The main reasons for the antioxidant activity of flavonoids are the position and the number of hydroxyl groups attached to the carbon skeleton and the possibility of formation of intramolecular hydrogen bonds. It seems that changing electronic properties of rings (A and B) leads to change of overall electronic properties, which affects on inhibitory strength of structure. It is expected that this method can optimize some of properties of structure and control side effects of it. In this research, initial structures of some natural flavonoid derivatives are optimized using quantum mechanical computations and then effect of different substituents on structural parameters, electron charge densities at the hydrogen bonds (HB1 and HB2) critical points and at the ring ones, donor-acceptor energies and electrostatic potentials of structures are evaluated. The electron-donating substituents on the A ring lead to increase in strength of both HBs. In the case of B ring, the electrondonating substituents strengthen HB1, while the electron-withdrawing substituents strengthen HB2.
| Item Type: | Thesis (Masters) |
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| Uncontrolled Keywords: | Flavonoid, quantum mechanics, intramolecular hydrogen bond, Inhibitor |
| Subjects: | Q Science > QD Chemistry |
| Depositing User: | Mrs najmeh khajeh |
| Date Deposited: | 13 Nov 2022 06:45 |
| Last Modified: | 13 Nov 2022 06:45 |
| URI: | http://eprints.uoz.ac.ir/id/eprint/3225 |
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