kiyani-Ghaleno, Motahareh (2019) Investigation of substituent effect and molecular docking study of some hydrazone derivatives as antidepressant agents. Masters thesis, University of Zabol.
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Abstract
In this study, primary structures of some hydrazone compounds were optimized by means of quantum mechanical computations using B3LYP and M062X methods with the 6-31g (d,p) basis set set by Gaussian09 program package. Then, molecular docking studies were performed with Autodock 4. 2 software to examine the role of different substituents on inhibitory strength against the monoamine oxidase A. Results show that affinity of these compounds are in the range of -6. 80 − -8. 90 kcal mol-1 and compound with substituent CF3 has the best affinity. Molecular docking studies indicate that the noncovalent π-π interactions between this compound and enzyme’s aminoacids have important role on value of affinity. Thus, π-π interactions between some of these compounds and aminoacid TRP were studied at the M06-2X/6-31g (d,p) level. Results show that the best interaction energy corresponds to compound with substituent CF3 and hydrazones with electron-withdrawing substituents can be helpful as new drugs for treatment of depression.
| Item Type: | Thesis (Masters) |
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| Uncontrolled Keywords: | hydrazone, molecular docking, monoamine oxidase, inhibitor |
| Subjects: | Q Science > QD Chemistry |
| Depositing User: | Mrs najmeh khajeh |
| Date Deposited: | 25 Jun 2019 06:52 |
| Last Modified: | 25 Jun 2019 06:52 |
| URI: | http://eprints.uoz.ac.ir/id/eprint/2485 |
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