title: In silico molecular docking, preclinical evaluation of spiroindimicins A-D, lynamicin A and D isolated from deep marine sea derived Streptomyces sp. SCSIO 03032.
abstract: 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.
authors.affiliation: CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, RNAM Center for Marine Microbiology. South China Sea Institute of Oceanology, Chinese Academy of Sciences, 164 West Xingang Road, Guangzhou, 510301, China, sauravverma17@gmail.com.
authors.forename: Kumar
authors.initials: K
authors.lastname: Saurav
authors.forename: Wenjun
authors.initials: W
authors.lastname: Zhang
authors.forename: Subhasish
authors.initials: S
authors.lastname: Saha
authors.forename: Haibo
authors.initials: H
authors.lastname: Zhang
authors.forename: Sumei
authors.initials: S
authors.lastname: Li
authors.forename: Qingbo
authors.initials: Q
authors.lastname: Zhang
authors.forename: Zhengchao
authors.initials: Z
authors.lastname: Wu
authors.forename: Guangtao
authors.initials: G
authors.lastname: Zhang
authors.forename: Yiguang
authors.initials: Y
authors.lastname: Zhu
authors.forename: Gaurav
authors.initials: G
authors.lastname: Verma
mesh_terms: D001426:Bacterial Proteins / Q000737:chemistry* / Q000302:isolation & purification / Q000493:pharmacokinetics; D001665:Binding Sites; D003198:Computer Simulation; D004353:Drug Evaluation, Preclinical; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000302:isolation & purification; D062105:Molecular Docking Simulation; D013302:Streptomyces
chemical_list: D001426:Bacterial Proteins; D004791:Enzyme Inhibitors