In silico analysis of compounds characterized from ethanolic extract of Cucurbita pepo with NF-κB-inhibitory potential
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A Journal of the Bangladesh Pharmacological Society
Abstract
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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.
Keywords
QK Botany