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学科主题: Mathematical & Computational Biology
题名: In silico Molecular Docking, Preclinical Evaluation of Spiroindimicins A-D, lynamicin A and D isolated from deep marine sea derived Streptomyces sp SCSIO 03032
作者: Saurav, K ; Zhang, WJ ; Saha, S ; Zhang, HB ; Li, SM ; Zhang, QB ; Wu, ZC ; Zhang, GT ; Zhu, YG ; Verma, G
通讯作者: sauravverma17@gmail.com
关键词: Streptomyces sp SCSIO 03032 ; In silico molecular docking ; spiroindimicins ; drug likeliness and ADME
刊名: INTERDISCIPLINARY SCIENCES-COMPUTATIONAL LIFE SCIENCES
发表日期: 2014
卷: 6, 期:3, 页:187-196
收录类别: sci
部门归属: [Saurav, Kumar ; Zhang, Wenjun ; Zhang, Haibo ; Li, Sumei ; Zhang, Qingbo ; Wu, Zhengchao ; Zhang, Guangtao ; Zhu, Yiguang] Chinese Acad Sci, RNAM Ctr Marine Microbiol, South China Sea Inst Oceanol, Key Lab Trop Marine Bioresources & Ecol, Guangzhou 510301, Guangdong, Peoples R China ; [Saha, Subhasish] Bharthidasan Univ, Sch Iife Sci, Dept Microbiol, Tiruchchirappalli 620024, Tamil Nadu, India ; [Verma, Gaurav] Vaishali Oral & Maxillofacial Surg Ctr, Muzaffarpur 842001, Bihar, India
项目归属: LMB
摘要: The criteria used for successful drug discovery involves high throughput screening for preclinical evaluation and its interaction with target enzymes. In silico approach resulting in the creation of drug like library and identification of essential reactions and pathways spreads across several parts of metabolism. The aim of the present study was to evaluate the preclinical property and interaction to various drug target enzymes for spiroindimicins A-D and lynamicin A and D isolated from deep marine sea derived Streptomyces sp. SCSIO 03032 with 7 selected drug target enzymes. The preclinical and molecular docking simulation was performed using In silico pharmacology and docking tool. Drug likeliness, ADME and toxicity testing findings suggested the compounds with oral drug candidate's probability. Interaction of isolated compounds against drug target enzymes was satisfactory with Spiroindimicins C, D and Lynamicin D emerging as most potent Topoisomerase II, Cathepsin K, Cytochrome P4503A4, Aromatase P450, protein kinase and histone deacetylase inhibitors. Our results suggest that In silico approach in drug discovery procedure in later stage of development can ease up making lead molecules library.
原文出处: 查看原文
WOS记录号: WOS:000342061000003
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内容类型: 期刊论文
URI标识: http://ir.scsio.ac.cn/handle/344004/10387
Appears in Collections:中科院海洋生物资源可持续利用重点实验室_期刊论文

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Saurav, K; Zhang, WJ; Saha, S; Zhang, HB; Li, SM; Zhang, QB; Wu, ZC; Zhang, GT; Zhu, YG; Verma, G.In silico Molecular Docking, Preclinical Evaluation of Spiroindimicins A-D, lynamicin A and D isolated from deep marine sea derived Streptomyces sp SCSIO 03032,INTERDISCIPLINARY SCIENCES-COMPUTATIONAL LIFE SCIENCES,2014,6(3):187-196
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