4-Amino modified derivatives of cytidine towards interactions with the methyltransferase enzyme

IF 1.3 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Main Group Chemistry Pub Date : 2022-01-24 DOI:10.3233/mgc-210185
Parnia Abyar Ghamsari, M. Samadizadeh
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Abstract

By the importance of exploring novel compounds for inhibiting the cancerous enzymes activities, this work was performed to recognize advantages of employing 4-amino modified derivatives of cytidine for participating in more efficient interactions with the methyltransferase (MTN) cancerous enzyme target. To this aim, four groups of modified models of cytidine were investigated in addition the original models to recognize the structural features and the corresponding activities. The 4-amino site of cytidine was functionalized by different carbon-based groups in linear and cyclic modes through a bridging peptide linkage. The models were optimized to reach the minimized energy structures by performing quantum chemical calculations and their interactions with the target were analyzed by performing molecular docking simulations. The obtained results of 4-amino modified derivatives of cytidine showed advantages of employing structural modifications to find structures with better molecular orbital based features. Formations of interacting complexes indicated that the additional of carbon-based groups helped to improve possibility of interactions between the substances in both of chemical and physical modes. As a remarkable achievement of this work, the model of cytidine with a phenyl group showed the best advantage of participating in interactions with the MTN target among all twenty five models of the investigated cytidine compounds.
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胞苷的氨基修饰衍生物与甲基转移酶的相互作用
考虑到探索抑制癌酶活性的新化合物的重要性,本研究发现利用胞苷的4-氨基修饰衍生物参与与甲基转移酶(MTN)癌酶靶点更有效的相互作用的优势。为此,在原有模型的基础上,研究了四组胞苷修饰模型,以识别其结构特征和相应的活性。胞苷的4氨基位点通过桥接肽链以线性和环状方式被不同的碳基基团功能化。通过量子化学计算对模型进行优化以达到最小的能量结构,并通过分子对接模拟分析模型与目标的相互作用。所获得的胞苷4-氨基修饰衍生物的结果表明,采用结构修饰可以找到具有更好分子轨道特征的结构。相互作用配合物的形成表明,碳基基团的增加有助于提高物质在化学和物理模式下相互作用的可能性。作为这项工作的一个显著成果,在所有25个被研究的胞苷化合物模型中,苯基胞苷模型显示出参与MTN靶点相互作用的最佳优势。
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来源期刊
Main Group Chemistry
Main Group Chemistry 化学-化学综合
CiteScore
2.00
自引率
26.70%
发文量
65
审稿时长
>12 weeks
期刊介绍: Main Group Chemistry is intended to be a primary resource for all chemistry, engineering, biological, and materials researchers in both academia and in industry with an interest in the elements from the groups 1, 2, 12–18, lanthanides and actinides. The journal is committed to maintaining a high standard for its publications. This will be ensured by a rigorous peer-review process with most articles being reviewed by at least one editorial board member. Additionally, all manuscripts will be proofread and corrected by a dedicated copy editor located at the University of Kentucky.
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