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

Bangladesh Journal of Pharmacology

Solomon O. Rotimi¹  Oluwakemi Anuoluwapo Rotimi¹  Olawole O. Obembe¹ 

[1] Covenant University, Canaan Land, Ota;

关键词: Cancer;    Cucurbita pepo;    Docking;    Inflammation;    NF-κB;   

DOI  :  

来源: DOAJ

【 摘 要 】

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 silicoapproach to understand the interaction between the identified phytochemicals and NF-?B 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.

【 授权许可】

Unknown