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In silico analysis of compounds characterized from ethanolic extract of Cucurbita pepo with NF-κB-inhibitory potential

Obembe, Olawole O. In silico analysis of compounds characterized from ethanolic extract of Cucurbita pepo with NF-κB-inhibitory potential. Bangladesh Journal of Pharmacology, 9. pp. 551-556. ISSN 1991-0088

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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 > QK Botany
Divisions: Faculty of Engineering, Science and Mathematics > School of Chemistry
Depositing User: Prof. Olawole O. Obembe
Date Deposited: 09 Apr 2015 11:46
Last Modified: 09 Apr 2015 11:46
URI: http://eprints.covenantuniversity.edu.ng/id/eprint/4687

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