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Alchemy Journal of Chemistry Pub Date : 2022-03-30 DOI:10.18860/al.v10i1.13317

Arif Fadlan, Tri Warsito, Sarmoko Sarmoko

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引用次数: 0

摘要

作为治疗剂的活性化合物主要存在于天然产物中。山柰属的山柰已被用于治疗疾病。含山奈酚(KMP)，具有抗癌等多种生物活性。KMP与死亡相关蛋白激酶1 (DAPK1)相关，与肿瘤抑制、凋亡和自噬介导有关。本研究旨在评估山奈哌啶(一种在C4 '位置甲基化的KMP)在硅中对DAPK1的抗癌潜力。研究通过与DAPK1 (5AUX和5AV3)的分子对接、抗癌活性预测、药物相似性分析和ADMET(吸收、分布、代谢、排泄和毒理学)评估进行。山奈哌啶对5AUX和5AV3的结合亲和力分别为-8.0 kcal/mol。山奈普胺对前列腺癌细胞CWR22R的抑癌活性最高。坎普奈德不违反Lipinski-Veber规则，具有良好的ADMET谱。关键词:硅酸，抗癌，山奈普胺，Senyawa, akf, dendenan, potential, terapeutiak, banyak, ditemukan, dalam, bahan, alarm。山柰属。山柰属。山奈酚(KMP)是一种活性生物制剂，具有抗结核作用。KMP juga dapat berikatan dengan死亡相关蛋白激酶1 (DAPK1) yang berhubungan dengan penekanan肿瘤dan mediasapoptosis和autofagi。Penelitian ini mempelajari potentisi antikkanter kaempferida (KMP yang termetilasi pada posisi C4 ')， terhadap DAPK1 secara。Penelitian dilakukan melalui penambatan分子terhadap DAPK1 (5AUX dan 5AV3)， perkiraan活性抗kanker，分析药物相似性，dan prediksi ADMET(吸收、分布、代谢、排泄和毒理学)。最后，ikatan kaempferida masing-masing sebesar -8,0 kkal/mol, 5AUX和5AV3。抗结核活血菌抗结核活血菌抗山奈菌抗结核活血菌抗前列腺癌细胞系CWR22R。山奈菌的药物相似性和记忆性分析[j]。Kata kunci: in silico, antikanker, kaempferida

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Studi In Silico Potensi Antikanker Senyawa Kaempferida

Active compounds as therapeutic agents are mainly found in natural products. Kaempferia pandurata from Kaempferia Genus has been used for the treatment of diseases. K. pandurata contains kaempferol (KMP) which exhibits various biological activities such as anticancer. KMP correlates to death-associated protein kinase 1 (DAPK1) relates to tumor suppression and apoptotic and autophagy mediation. This research aims to evaluate the anticancer potential of kaempferide (a methylated KMP at the C4’ position) against DAPK1 in silico. The research was performed through molecular docking to DAPK1 (5AUX and 5AV3), anticancer activity prediction, drug-likeness analysis, and ADMET (absorption, distribution, metabolism, excretion, and toxicology) evaluation. The binding affinity of kaempferide was -8.0 kcal/mol for 5AUX and 5AV3, respectively. The highest anticancer activity of kaempferide was shown against the prostate carcinoma cell line CWR22R. Kaempferide showed no violation to Lipinski-Veber rule and had good ADMET profile. Keywords: in silico, anticancer, kaempferide Senyawa aktif dengan potensi terapeutik banyak ditemukan dalam bahan alam. Kaempferia pandurata dari genus Kaempferia telah digunakan dalam pengobatan berbagai penyakit. K. pandurata mengandung kaempferol (KMP) dengan aktivitas biologis beragam, salah satunya adalah antikanker. KMP juga dapat berikatan dengan death-associated protein kinase 1 (DAPK1) yang berhubungan dengan penekanan tumor dan mediasi apoptosis dan autofagi. Penelitian ini mempelajari potensi antikanker kaempferida (KMP yang termetilasi pada posisi C4’) terhadap DAPK1 secara in silico. Penelitian dilakukan melalui penambatan molekular terhadap DAPK1 (5AUX dan 5AV3), perkiraan aktivitas antikanker, analisis drug-likeness, dan prediksi ADMET (absorption, distribution, metabolism, excretion, and toxicology). Afinitas ikatan kaempferida masing-masing sebesar -8,0 kkal/mol untuk 5AUX dan 5AV3. Aktivitas antikanker tertinggi kaempferida ditunjukkan terhadap cell line karsinoma prostat CWR22R. Kaempferida tidak melanggar aturan Lipinski-Veber sesuai analisis drug-likeness dan memiliki profil ADMET yang cukup baik. Kata kunci: in silico, antikanker, kaempferida

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来源期刊

Alchemy Journal of Chemistry

自引率

0.00%

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审稿时长

8 weeks