Chem-bioinformatics and in vitro approaches for candidate optimization: a case study of NSC745689 as a promising antitumor agent

Prajwal P. Nekar; Khaled M. Tumbi; Nitu Bansal; Vijay P. Rathod; Leena B. Labhsetwar; Neelagiri Soumya Sushma Singh; Abhay T. Sangamwar

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Chem-bioinformatics and in vitro approaches for candidate optimization: a case study of NSC745689 as a promising antitumor agent

机译：化学-生物信息学和体外方法优化候选药物：NSC745689作为有前途的抗肿瘤药物的案例研究

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The benzothiazole scaffold has been reported to have antitumor activity in tumor-sensitive cell lines by proposed mechanism of CYP1A1 induction. CYP1A1 has been shown to participate in metabolism of benzothiazole scaffold to its reactive metabolites. CYP1A1 has also been proposed as drug target for anti-cancer chemotherapy for its differential and selective overexpression in tumor cells. Herein, we have reported NSC745689 from the series of new pyrimidobenzothiazoles (NSC745689) for its promising antitumor activity against non-small cell lung cancer cell line in National Cancer Institute (NCI) 60 human cancer cell line screen. We confirmed CYP1A1 specificity for NSC745689 by ethoxyresorufm-O-dethylase (EROD) assay. Furthermore, we investigated the metabolism of NSC745689 using MetaSite software and quantum mechanical study. The necessary structural changes in NSC745689 scaffold to potentiate its CYP1A1 binding and antitumor activity were suggested using molecular docking and molecular dynamics analysis.

机译：据报道，通过拟议的CYP1A1诱导机制，苯并噻唑支架在肿瘤敏感细胞系中具有抗肿瘤活性。 CYP1A1已显示参与苯并噻唑支架代谢为其反应性代谢产物。 CYP1A1还因其在肿瘤细胞中的差异性和选择性过表达而被提出作为抗癌化学疗法的药物靶标。本文中，我们在国家癌症研究所（NCI）60人癌细胞系筛选中报告了一系列新型嘧啶基苯并噻唑（NSC745689）的NSC745689对非小细胞肺癌细胞系的有希望的抗肿瘤活性。我们通过乙氧基间苯二酚-O-二乙基酶（EROD）分析确认了CYP1A1对NSC745689的特异性。此外，我们使用MetaSite软件和量子力学研究了NSC745689的代谢。建议使用分子对接和分子动力学分析，对NSC745689支架进行必要的结构改变以增强其CYP1A1的结合和抗肿瘤活性。

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来源
《Medicinal chemistry research: an international journal for rapid communications on design and mechanisms of action of biologically active agents》 |2013年第8期|共15页
作者
Prajwal P. Nekar; Khaled M. Tumbi; Nitu Bansal; Vijay P. Rathod; Leena B. Labhsetwar; Neelagiri Soumya Sushma Singh; Abhay T. Sangamwar;
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正文语种 eng
中图分类药学;
关键词
Antitumor; EROD assay; Molecular docking; Molecular dynamics; Quantum chemical calculations;

机译：抗肿瘤;EROD分析;分子对接;分子动力学;量子化学计算;

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1. Chem-bioinformatics and in vitro approaches for candidate optimization: a case study of NSC745689 as a promising antitumor agent [J] . Prajwal P. Nekar, Khaled M. Tumbi, Nitu Bansal, Medicinal chemistry research: an international journal for rapid communications on design and mechanisms of action of biologically active agents . 2013,第8期

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2. Characterization and thermal studies of nano-synthesized Mn(II), Co(II), Ni(II) and Cu(II) complexes with adipohydrazone ligand as new promising antimicrobial and antitumor agents [J] . Gaber Mohamed, Khedr Abdalla M., Elsharkawy Mohsen Applied Organometallic Chemistry . 2017,第12期

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8. Screening of Candidate Pretreatment and Therapeutic Compounds against Vesicant and Nerve Agents Using In Vitro Models [R] . Olson, C. T. 2000

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Chem-bioinformatics and in vitro approaches for candidate optimization: a case study of NSC745689 as a promising antitumor agent

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