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首页> 外文会议>Annual Basic Science International Conference >Actinodaphnine and Rutacridone as New T-Cell Protein Tyrosine Phosphatase Inhibitors for Drug Development of Obesity
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Actinodaphnine and Rutacridone as New T-Cell Protein Tyrosine Phosphatase Inhibitors for Drug Development of Obesity

机译：Actinodaphnine和Rutacridone作为新的T细胞蛋白酪氨酸磷酸酶抑制剂，用于肥胖的药物发育

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T-Cell Protein Tyrosine Phosphatase (TCPTP) is an obesogenic enzyme that inactivates a Signal Transducer and Activator Transcription 3 (STAT3) protein, leading to inhibition of leptin and insulin signalling. This protein can be a target for development of anti-obesity drugs. This study aimed to identify Indonesian phytochemicals as in silico TCPTP inhibitor. This bioinformatics study used a molecular docking method with AutoDock Vina software version 1.1.2. Three-dimensional structure of TCPTP protein and its Inhibitor (XIX, standard ligand) was obtained from Protein Data Bank (PDB) database with code 1L8K and PubChem database with code 9926586. Indonesian phytochemicals in this study were registered in the HerbalDB database and met criteria of Lipinski's rule. The three-dimensional structure of phytochemicals was obtained from PubChem National Center for Biotechnology Information (NCBI). Binding affinity and molecular conformation of selected Indonesian phytochemicals were assessed and compared to the standard ligand. PyMol version 1.3 software was used to visualize molecular docking results. Inhibitor XIX interacted with TCPTP protein at Gln125 and Thr129 residues with -6.30 kcal/mol binding affinity. Actinodaphnine and Rutacridone had lower binding affinity (-6.40 kcal / mol) than the standard ligand. Actinodaphnine interacted with the TCPTP protein at Thr129 and Asp130 residues while Rutacridone had interaction at Thr129 only. However, both phytochemicals had different conformation from PTP inhibitor XIX. Actinodaphnine is more potential to become a TCPTP inhibitor in silico for treatment of obesity than Rutacridone. Further investigation is required to evaluate the inhibitory effect of both phytochemicals towards the TCPTP protein.
机译：T细胞蛋白酪氨酸磷酸酶（TCPTP）是一种噬菌菌，其灭活信号换能器和活化剂转录3（STAT3）蛋白，导致瘦素和胰岛素信号传导。该蛋白质可以是用于抗肥胖药物的靶标。本研究旨在鉴定印度尼西亚植物化学品，如硅TCPTP抑制剂。这种生物信息学研究使用了Autodock Vina软件版本1.1.2的分子对接方法。用代码1L8K和Pubchem数据库的蛋白质数据库（PDB）数据库获得TCPTP蛋白及其抑制剂（XIX，标准配体）的三维结构，其中包含CODE 9926586.本研究中的印度尼西亚植物化学物质在HerbaldB数据库中注册并达到标准Lipinski的规则。从Pubchem国家的生物技术信息中心（NCBI）获得了植物化学的三维结构。评估并与标准配体进行评估和比较所选印度尼西亚植物化学物质的结合亲和力和分子构象。 Pymol版本1.3软件用于可视化分子对接结果。抑制剂XIX与GLN125的TCPTP蛋白和TCPTP蛋白和TCPTP蛋白与-6.30kcal / mol结合亲和力的TCPTP蛋白质相互作用。猕猴酮和Rutacridone的结合亲和力（-6.40kcal / mol）比标准配体较低。猕猴桃在Thr 129和Asp130残基的TCPTP蛋白与TCPTP蛋白相互作用，而Rutacridone仅在Thr129的相互作用。然而，两种植物化学物质都有不同的PTP抑制剂XIX构象。 Actinodaphnine更潜力成为硅中的TCPTP抑制剂，用于治疗肥胖症的肥胖。需要进一步调查来评估植物化学物质对TCPTP蛋白的抑制作用。

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