Rotimi, Solomon O and Rotimi, Oluwakemi A and Obembe, Olawole O. (2014) In silico analysis of compounds characterized from ethanolic extract of Cucurbita pepo with NF-κB-inhibitory potential. Bangladesh Journal of Pharmacology, 9 (4). pp. 551-556.
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Abstract
NF-κB controls cellular growth properties of cells and its regulation is key to the management of disease like cancer. Although plant-derived bioactives have been reported to inhibit NF-κB, there is limited knowledge on the interactions between the phytochemicals and NF-κB. In this study, we identified the phytochemicals in ethanolic extract of Cucurbita pepo using Gas Chromatography-Mass Spectroscopy technique and used in silico approach to understand the interaction between the identified phytochemicals and NF-κB using Molegro Virtual Docker. The docking algorithm showed that nine phytochemicals fit well into the pocket on NF-κB. Our analysis showed that Lys144 is a prominent residue by involving in the binding of 9-octadecenoic acid (Z)-, methyl ester, hexadecanoic acid, methyl ester and octadecanoic acid, methyl ester with the moldock score of -55.5264, -57.4634 and -61.1258 respectively. Hence, the binding of these phytochemicals to NF-κB could be responsible for the anti-inflammatory and anti-cancer property of C. pepo.
| Item Type: | Article |
|---|---|
| Subjects: | Q Science > Q Science (General) |
| Divisions: | Faculty of Medicine, Health and Life Sciences > School of Biological Sciences |
| Depositing User: | Oluwakemi A. Rotimi |
| Date Deposited: | 20 Apr 2015 14:19 |
| Last Modified: | 23 Mar 2018 13:23 |
| URI: | http://eprints.covenantuniversity.edu.ng/id/eprint/4935 |
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