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

Rotimi, S. 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. Journal of the Bangladesh Pharmacological Society. 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
Uncontrolled Keywords:	Cancer Cucurbita pepo Docking NF-κB Number of Figures: 3 Number of Tables: 2 Number of Refs: 15
Subjects:	Q Science > Q Science (General) Q Science > QH Natural history > QH301 Biology
Divisions:	Faculty of Medicine, Health and Life Sciences > School of Biological Sciences
Depositing User:	Mrs Patricia Nwokealisi
Date Deposited:	23 Mar 2018 11:15
Last Modified:	23 Mar 2018 11:15
URI:	http://eprints.covenantuniversity.edu.ng/id/eprint/10478

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