COLON CANCER DRUG DEVELOPMENT STUDY OF ELAGIC ACID DERIVATIVES

Jurnal Kimia Pub Date : 2021-07-31 DOI:10.24843/jchem.2021.v15.i02.p13

L. R. Jannah, I. Sanjaya

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引用次数: 1

Abstract

Penelitian ini bertujuan untuk mengembangkan obat kanker kolon dengan bahan baku senyawa asam Elagat dan turunannya menggunakan metode Hubungan Kuantitatif Struktur-aktivasi (HKSA) dan penambatan molekular. Deskriptor yang dipakai HKSA meliputi deskriptor elektronik, sterik, dan hidrofobik. Karakter dari masing-masing deskriptor dikomputasikan menggunakan software NWchem dan MarvinSketch dengan teori HF (Hartree-Fock). Penambatan molekul dilakukan dengan menggunakan software Autodock Tools dan Biovia. Hasilnya menunjukkan bahwa model persamaan terbaik HKSA senyawa bahan obat dari asam elagat dan turunanya adalah Log P = -7.103 + (-0.005*PSA) + (-0.729*MR) + (0.003*Volume) + (0.002*SA) + (-99.912*Homo) + (-38.893*Lumo)+ (-0.072*MD)+ (0.006*Eh) + (1.409*P) yang diperoleh untuk senyawa 2,3,7-trichloro-8-methoxychromeno[5,4,3-cde]chromene-5,10-dione. Hasil penambatan molekular tersebut memiliki energi ikat sebesar -9.94 kkal/mol dan konstanta inhibisinya 51,54 nM. Kata kunci: asam elagat, HKSA, kanker kolon, penambatan molekular This study aimed to develop a colon cancer drug with a raw material of ellagic acid and its derivatives using the Quantitative Structure-Activity Relationship (QSAR) method and molecular docking. The descriptors used in QSAR were electronic, steric, and hydrophobic descriptors. The characters of each descriptor were computed using NWchem and MarvinSketch software with the HF (Hartree-Fock ) theory. Molecular docking was performed using Autodock Tools and Biovia software. The results show that the best equation of QSAR model for medicinal compounds from ellagic acid and derivatives was Log P = -7.103 + (-0.005 * PSA) + (-0.729 * MR) + (0.003 * Volume) + (0.002 * SA) + (- 99,912 * Homo) + (-38,893 * Lumo) + (-0.072 * MD) + (0.006 * Eh) + (1.409 * P) obtained for 2,3,7-trichloro-8-methoxychromeno [5,4, 3-cde] chromene-5,10-dione compound. The result of molecular docking had a binding energy of -9.94 kcal/mol and an inhibition constant of 51.54 nM. Keywords: colon cncer, ellagic acid, molecular docking, QSAR.

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鞣花酸衍生物结肠癌药物的开发研究

这项研究的目的是开发一种结肠癌药物，它使用定量结构活化和分子增强方法进行结肠癌。ksa描述师包括电子、sterik和羟基。每个描述性描述器的特点都是由NWchem和MarvinSketch软件驱动的，其中包含HF理论。分子增强是通过自动工具和生物维亚软件完成的。最好的结果表明,模型方程HKSA材料elagat酸的药物化合物和turunanya是P = -7.103日志(-0.005 * PSA) +(-0.729) +(0.003先生*卷)(0.002 * SA) +(-99.912同性恋)+ (-38.893 * Lumo) (-0.072 * MD) +(0.006呃)+ (1.409 * P)获得的2,3,7-trichloro-8-methoxychromeno [5,4,3-cde] chromene-5,10-dione化合物。分子增强器的能量为99.94 kkal/mol，其野心常数为51.54 nM。关键词:QSAR中使用的descriptors是电子、无菌和水立方表。每个描述的特点是利用HF的NWchem和MarvinSketch软件。分子船坞是用自动工具和生物技术进行的。《best equation of QSAR results秀那个模特为medicinal compounds从ellagic酸和derivatives是P = -7.103日志(-0.005 * PSA) +(-0.729) +(0.003先生*卷)(0.002 * SA) +(- 99.912同性恋)+ (-38,893 * Lumo) (-0.072 * MD) +(0.006呃)+ (1.409 * P)为2,3,7-trichloro-8-methoxychromeno获得[5.4,3-cde] chromene-5,10-dione化合物。分子遗传学的结果显示有9。94公里/摩尔的能量和一种原力。键词:clon cncer, ellagic acid，分子分裂，QSAR。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Jurnal Kimia

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