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Molecular Docking and Simulation-Binding Analysis of Plant Phytochemicals with the Hepatocellular Carcinoma Targets Epidermal Growth Factor Receptor and Caspase-9

表皮生长因子受体 对接(动物) 肝细胞癌 可药性 柠檬苦素 化学 生物 受体 生物化学 药理学 癌症研究 医学 基因 护理部
作者
Ghulam Mustafa,Shumaila Younas,Hafiza Salaha Mahrosh,Mohammed Fahad Albeshr,Eijaz Ahmed Bhat
出处
期刊:Molecules [MDPI AG]
卷期号:28 (8): 3583-3583 被引量:4
标识
DOI:10.3390/molecules28083583
摘要

Among primary liver cancers, hepatocellular carcinoma (HCC) is one of the most common forms and it has been categorized as the joint-fourth largest reason of cancer-related deaths globally. Different factors such as alcohol abuse, hepatitis B and C, viral infections, and fatty liver diseases are mainly related to the pathogenesis of HCC. In the current study, 1000 total various plant phytochemicals were docked to proteins involved in HCC. The compounds were docked to the active site amino acids of epidermal growth factor receptor and caspase-9 as receptor proteins in order to explore their inhibiting potential. The top five compounds against each receptor protein were explored as potential drug candidates on the basis of their binding affinity and root-mean square deviation values. The top two compounds against each protein were found to be liquoric acid (S-score −9.8 kcal/mol) and madecassic acid (S-score −9.3 kcal/mol) against EGFR, and limonin (S-score −10.5 kcal/mol) and obamegine (S-score −9.3 kcal/mol) against the caspase-9 protein. The selected phytochemicals were further assessed through drug scanning using Lipinski’s rule of five to explore their molecular properties and druggability. According to the ADMET analysis, the selected phytochemicals were found to be non-toxic and non-carcinogenic. Finally, the molecular dynamics simulation study revealed that liquoric acid and limonin were stabilized within the binding pockets of EGFR and capase-9, respectively, and stayed firmly bound throughout the simulation. In light of the current findings, the phytochemicals reported in this study, especially liquoric acid and limonin, could be used as potential drugs for the treatment of HCC in the future.
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