In silico Molecular Docking, Preclinical Evaluation of Spiroindimicins A-D, lynamicin A and D isolated from deep marine sea derived Streptomyces sp SCSIO 03032
Saurav, K; Zhang, WJ; Saha, S; Zhang, HB; Li, SM; Zhang, QB; Wu, ZC; Zhang, GT; Zhu, YG; Verma, G; sauravverma17@gmail.com
2014
发表期刊INTERDISCIPLINARY SCIENCES-COMPUTATIONAL LIFE SCIENCES
ISSN1913-2751
卷号6期号:3页码:187-196
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.
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
关键词Streptomyces Sp Scsio 03032 In Silico Molecular dockIng Spiroindimicins Drug Likeliness And Adme
学科领域Mathematical & Computational Biology
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收录类别sci
资助项目LMB
WOS记录号WOS:000342061000003
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被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.scsio.ac.cn/handle/344004/10387
专题中科院海洋生物资源可持续利用重点实验室
通讯作者sauravverma17@gmail.com
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Saurav, K,Zhang, WJ,Saha, S,et al. In silico Molecular Docking, Preclinical Evaluation of Spiroindimicins A-D, lynamicin A and D isolated from deep marine sea derived Streptomyces sp SCSIO 03032[J]. INTERDISCIPLINARY SCIENCES-COMPUTATIONAL LIFE SCIENCES,2014,6(3):187-196.
APA Saurav, K.,Zhang, WJ.,Saha, S.,Zhang, HB.,Li, SM.,...&sauravverma17@gmail.com.(2014).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,6(3),187-196.
MLA Saurav, K,et al."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 6.3(2014):187-196.
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