MOLECULAR DOCKING ANALYSIS OF SELECTED CURCUMA XANTHORRHIZA CONSTITUENTS AS POTENTIAL ANTICANCER DRUG

Q3 Agricultural and Biological Sciences

Biotropia Pub Date : 2023-04-17 DOI:10.11598/btb.2023.30.1.1386

Akhmad endangzainal Hasan

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Abstract

Stress conditions will trigger the histone hyperacetylation process due to histone acetyltransferase p300/CBP (HAT PCAF) constantly transfers acetyl groups from acetyl-CoA to conserved lysine residues on histone proteins to form Îµ-N-acetyllysine. This can be a cause of cancer. The purpose of this study was to investigate the potential mechanisms and inhibition of PCAF HAT by chemical components of C. xanthorrhiza namely, curcumin, demethoxycurcumin, bisdemethoxycurcumin, and xanthorrizhol using in silico, the molecular docking method.Â Results showed that the components of C. xanthorrhiza as ligands have the capability to inhibit the binding of acetyl-CoA to histone. These results can be used to predict the inhibitory mechanisms exhibited by C. xanthorrhiza components, as competitive and noncompetitive substances. We hypothesize that C. xanthorrhiza components resemble a substrate, leading to prevention of the natural substrate (histone) to bind to the enzyme, and hence block the product formation. The smallest free Gibs energy was exhibited by curcumin on chain B and by bismethoxycurcumin on chain A, with values of -8.8 and -8.4 Kcal/mol, respectively.NaturalÂ

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姜黄黄根成分潜在抗癌药物的分子对接分析

应激条件下，组蛋白乙酰转移酶p300/CBP (HAT PCAF)不断将乙酰基从乙酰辅酶a转移到组蛋白上保守的赖氨酸残基上，形成Îµ- n -乙酰赖氨酸，从而触发组蛋白超乙酰化过程。这可能是癌症的一个原因。本研究采用硅基分子对接方法，研究黄根茎中姜黄素、去甲氧基姜黄素、双去甲氧基姜黄素、黄氧基枯二醇等化学成分对PCAF HAT的抑制作用及其潜在机制。Â结果表明黄菌根各成分作为配体具有抑制乙酰辅酶a与组蛋白结合的能力。这些结果可以用来预测黄腐菌成分作为竞争和非竞争物质所表现出的抑制机制。我们假设黄菌成分类似于底物，导致阻止天然底物(组蛋白)与酶结合，从而阻断产物的形成。B链姜黄素和A链双甲氧基姜黄素的游离Gibs能最小，分别为-8.8 Kcal/mol和-8.4 Kcal/mol。NaturalA

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