In silico molecular docking, preclinical evaluation of spiroindimicins A-D, lynamicin A and D isolated from deep marine sea derived Streptomyces sp. SCSIO 03032

被引:0
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作者
Kumar Saurav
Wenjun Zhang
Subhasish Saha
Haibo Zhang
Sumei Li
Qingbo Zhang
Zhengchao Wu
Guangtao Zhang
Yiguang Zhu
Gaurav Verma
机构
[1] Chinese Academy of Sciences,CAS Key Laboratory of Tropical Marine Bio
[2] Bharthidasan University,resources and Ecology, RNAM Center for Marine Microbiology. South China Sea Institute of Oceanology
[3] Vaishali Oral & Maxillofacial Surgery Centre,Department of Microbiology, School of life Sciences
来源
Interdisciplinary Sciences: Computational Life Sciences | 2014年 / 6卷
关键词
sp. SCSIO 03032; molecular docking; spiroindimicins; drug likeliness and ADME;
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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.
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页码:187 / 196
页数:9
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