Dijoor, Rahmat. A. (2017) An explorative study on potent gram-negative specific LpxC inhibitors: CoMFA,CoMSIA, HQSAR and molecular docking. Masters thesis, University of zabol.
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Abstract
Hologram quantitative structure–activity relationships (HQSAR), comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA) were implemented on a group of 32 of potent Gram-negative LpxC inhibitors. The most effective HQSAR model was obtained using atoms, bonds and donor and acceptor as fragment distinction, and its q2 ,r2, r2 Pred are 0.937, 0.993 and 0.892 respectively. CoMFA model with statistical parameters (r2=0.967, q2=0.804, r2 Pred=0.827); and CoMSIA model with (r2=0.963, q2=0.752, r2 Pred =0.857) were produced. Molecular docking was employed to validate the results of the HQSAR, CoMFA and CoMSIA models. Moreover, the graphical results of HQSAR, CoMFA, CoMSIA and docking were analyzed. The results of this study provide an insight for designing novel LpxC inhibitors.
| Item Type: | Thesis (Masters) |
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| Uncontrolled Keywords: | gram-negative specific LpxC inhibitors, CoMFA, CoMSIA, HQSAR, molecular docking |
| Subjects: | Q Science > QD Chemistry |
| Depositing User: | admin admin1 admin2 |
| Date Deposited: | 23 Sep 2017 07:10 |
| Last Modified: | 23 Sep 2017 07:10 |
| URI: | http://eprints.uoz.ac.ir/id/eprint/1618 |
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