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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
Source PublicationINTERDISCIPLINARY SCIENCES-COMPUTATIONAL LIFE SCIENCES
ISSN1913-2751
Volume6Issue:3Pages:187-196
AbstractThe 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.
Department[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
KeywordStreptomyces Sp Scsio 03032 In Silico Molecular dockIng Spiroindimicins Drug Likeliness And Adme
Subject AreaMathematical & Computational Biology
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Indexed Bysci
Funding ProjectLMB
WOS IDWOS:000342061000003
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.scsio.ac.cn/handle/344004/10387
Collection中科院海洋生物资源可持续利用重点实验室
Corresponding Authorsauravverma17@gmail.com
Recommended Citation
GB/T 7714
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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