当前位置： SCI文献检索 > APPLIED BIOCHEMISTRY AND BIOTECHNOLOGY期刊下所有文献 > Discovery of Potent Neuraminidase Inhibitors Using a Combination of Pharmacophore-Based Virtual Screening and Molecular Simulation Approach.

Discovery of Potent Neuraminidase Inhibitors Using a Combination of Pharmacophore-Based Virtual Screening and Molecular Simulation Approach.

Abstract：

:Neuraminidase (NA), a surface protein, facilitates the release of nascent virus and thus spreads infection. It has been renowned as a potential drug target for influenza A virus infection. The drugs such as oseltamivir, zanamivir, peramivir, and laninamivir are approved for the treatment of influenza infection. Additionally, investigational drugs namely MK2206, tamiphosphor, crenatoside, and dehydroepiandrosterone (DHEA) are also available for the treatment. However, recent outbreaks of highly pathogenic and drug-resistant influenza A strains highlighted the need to discover novel NA inhibitor. Keeping this in mind, in the current investigation, an effort was made to ascertain potent inhibitors using pharmacophore-based virtual screening and docking approach. A 3D pharmacophore model was generated based on the chemical features of approved and investigational NA inhibitors using PHASE module of Schrödinger suite. The model consists of two hydrogen bond acceptors (A), one hydrogen bond donor (D), and one positively charged group (P), AADP. Subsequently, molecules with same pharmacophoric features were screened from among the two million compounds available in the ZINC database using the generated pharmacophore hypothesis. Ligand filtration was also done to obtain an efficient collection of hit molecules by employing Lipinski "rule of five" using Qikprop module. Finally, the screened molecule was subjected to docking and molecular dynamic simulations to examine the inhibiting activity of the compounds. The results of our analysis suggest that "acebutolol hydrochloride" (156792) could be the promising candidates for the treatment of influenza A virus infection.

journal_name

Appl Biochem Biotechnol

journal_title

Applied biochemistry and biotechnology

authors

K R,V S

doi

10.1007/s12010-017-2625-y

subject

Has Abstract

pub_date

2018-04-01 00:00:00

pages

1421-1440

issue

4

eissn

0273-2289

issn

1559-0291

pii

10.1007/s12010-017-2625-y

journal_volume

184

pub_type

杂志文章

相关文献

APPLIED BIOCHEMISTRY AND BIOTECHNOLOGY文献大全
  • MS analysis and molecular characterization of Botrytis cinerea protease Prot-2. Use in bioactive peptides production.

    abstract：:Prot-2 protease previously purified to homogeneity from Botrytis cinerea showed potentiality to be used in detergency and for production of bioactive peptides. To extend the characterization of Prot-2 protease, antifungal and antibacterial assays were performed in vitro using protein hydrolysates prepared from muscle ...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-013-0186-2

    authors： Abidi F,Aissaoui N,Gaudin JC,Chobert JM,Haertlé T,Marzouki MN

    更新日期：2013-05-01 00:00:00

  • Comparing the efficacy of chlorine, chlorine dioxide, and ozone in the inactivation of Cryptosporidium parvum in water from Parana State, Southern Brazil.

    abstract：:In the present work, assays were performed to compare the efficacy of hypochlorous acid, chlorine dioxide, and ozone in the inactivation of Cryptosporidium oocyst in public water supply from Brazilian South conditions. Experiments were carried out in samples containing 2 x 10(4) oocysts/ml of C. parvum purified from f...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-008-8214-3

    authors： Pereira JT,Costa AO,de Oliveira Silva MB,Schuchard W,Osaki SC,de Castro EA,Paulino RC,Soccol VT

    更新日期：2008-12-01 00:00:00

  • Effects of organic loading, influent concentration, and feed time on biohydrogen production in a mechanically stirred AnSBBR treating sucrose-based wastewater.

    abstract：:An anaerobic sequencing batch biofilm reactor (AnSBBR-total volume 7.5 L; liquid volume 3.6 L; treated volume per cycle 1.5 L) treated sucrose-based wastewater to produce biohydrogen (at 30 °C). Different applied volumetric organic loads (AVOL of 9.0, 12.0, 13.5, 18.0, and 27.0 kg COD m(-3) day(-1)), which were varied...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-013-0457-y

    authors： Manssouri M,Rodrigues JA,Ratusznei SM,Zaiat M

    更新日期：2013-12-01 00:00:00

  • Optimization of fermentation conditions for production of glycopeptide antibiotic vancomycin by Amycolatopsis orientalis.

    abstract：:Glycopeptides produced by Streptomyces species are the drugs used against beta-lactam drug-resistant staphylococcal infections, and vancomycin is important among them. Increased prevalence of resistant strains increased the usage of vancomycin worldwide and also promoted attempts for indigenous production. The optimum...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1385/abab:102-103:1-6:395

    authors： Padma PN,Rao AB,Yadav JS,Reddy G

    更新日期：2002-07-01 00:00:00

  • Effect of VIB Gene on Cellulase Production of Trichoderma orientalis EU7-22.

    abstract：:The cellulolytic enzymes from filamentous fungi are widely used for production of biofuels. Molecular biological engineering of fungal strains has been applied to improve the cellulase production in the recent years. The VIB gene affects production of cellulase and known as a new transcription factor. Based on a fast-...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-020-03260-7

    authors： Han J,Xue Y,Li M,Li Y,Liu J,Gan L,Long M

    更新日期：2020-08-01 00:00:00

  • Gold nanomaterials: preparation, chemical modification, biomedical applications and potential risk assessment.

    abstract：:Gold nanomaterials (Au NMs) have attracted increasing attention in biomedicine due to their facile preparation, multifunctional modifications, unique optical and electrical properties, and good biocompatibility. The physicochemical properties of Au NMs at nanoscale, like size, shape, surface chemistry, and near field ...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章,评审

    doi：10.1007/s12010-012-9548-4

    authors： Jiang XM,Wang LM,Wang J,Chen CY

    更新日期：2012-03-01 00:00:00

  • Alginate/polyoxyethylene and alginate/gelatin hydrogels: preparation, characterization, and application in tissue engineering.

    abstract：:Hydrogels are attractive biomaterials for three-dimensional cell culture and tissue engineering applications. The preparation of hydrogels using alginate and gelatin provides cross-linked hydrophilic polymers that can swell but do not dissolve in water. In this work, we first reinforced pure alginate by using polyoxye...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-014-0851-0

    authors： Aroguz AZ,Baysal K,Adiguzel Z,Baysal BM

    更新日期：2014-05-01 00:00:00

  • Biotransformation of valdecoxib by plant cell cultures.

    abstract：:Valdecoxib is a new anti-inflammatory drug that is highly selective for inhibition of the inducible form of cyclooxygenase (COX-2). In the present study, biotransformation of valdecoxib was investigated in cell cultures of five medicinal plants, viz., Catharanthus roseus, Azadirachta indica, Capsicum annuum, Ervatamia...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-007-8102-2

    authors： Molmoori V,Srisailam K,Ciddi V

    更新日期：2008-03-01 00:00:00

  • Shoot organogenesis from root-derived callus of Rhinacanthus nasutus (L.) Kurz. and assessment of clonal fidelity of micropropagted plants using RAPD analysis.

    abstract：:An efficient regeneration system was established for an ethnomedicinal shrub Rhinacanthus nasutus from root-derived callus organogenesis. The root segments were cultured on MS medium supplemented with various concentrations of Kn (1.0-4.0 μM) alone or in combination with IBA (0.2-0.6 μM) or 2, 4-D (0.5-1.5 μM). The op...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-013-0598-z

    authors： Cheruvathur MK,Thomas TD

    更新日期：2014-02-01 00:00:00

  • Comparison of the coupling recoveries of immobilized aspartate aminotransferase. Specific activity, enzyme-bound coenzyme, and transaminationable active centers.

    abstract：:Aspartate aminotransferase (AspAT, EC 2.6.1.1) was bound on CNBr-activated Sepharose and the effects of immobilization on the maximum velocity, biologically active pyridoxal-5'-phosphate (PLP), and transaminationable active centers were studied. By comparing these parameters of soluble and immobilized enzyme the facto...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/BF02778094

    authors： Kurkijärvi K,Korpela T

    更新日期：1983-04-01 00:00:00

  • pH-Based Detection of Target Analytes in Diluted Serum Samples Using Surface Plasmon Resonance Immunosensor.

    abstract：:Detection of minute quantities of target antigens in serum samples (consisting of a mixture of proteins/biomolecules) can be achieved by enhancement of the capture efficiencies of heterogeneous immunosensors. An important process parameter which affects the capture of target analytes in such immunosensors is the pH of...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-018-2883-3

    authors： Rath D,Kumar S,Panda S

    更新日期：2019-04-01 00:00:00

  • Structure, Molecular Modification, and Anti-radiation Activity of Melanin from Lachnum YM156 on Ultraviolet B-Induced Injury in Mice.

    abstract：:The purpose of this study was to examine the protective effects of intracellular homogeneous melanin produced by Lachnum YM156 (LIM) against ultraviolet B (UVB) induced damage in mice. The possible structural formula of the LIM was concluded based on elemental analysis, ultraviolet-visible spectroscopy (UV-Vis), Fouri...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-018-2898-9

    authors： Li S,Yang L,Li J,Chen T,Ye M

    更新日期：2019-06-01 00:00:00

  • Activation and Stabilization of Olive Recombinant 13-Hydroperoxide Lyase Using Selected Additives.

    abstract：:The stabilization of olive recombinant hydroperoxide lyases (rHPLs) was investigated using selected chemical additives. Two rHPLs were studied: HPL full-length and HPL with its chloroplast transit peptide deleted (matured HPL). Both olive rHPLs are relatively stable at 4 °C, and enzyme activity can be preserved (about...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-016-2377-0

    authors： Jacopini S,Vincenti S,Mariani M,Brunini-Bronzini de Caraffa V,Gambotti C,Desjobert JM,Muselli A,Costa J,Tomi F,Berti L,Maury J

    更新日期：2017-07-01 00:00:00

  • Magnetic microcapsules for targeted delivery of anticancer drugs.

    abstract：:To achieve targeted distribution of anticancer drugs with sustained activity, ferromagnetic ethylcellulose microcapsules containing an anticancer drug, mitomycin C (FM-MMC-mc), were prepared by a method based on phase separation principles. Two prototypes of FM-MMC-mc were made: one with the drug as the core and zinc ...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/BF02783752

    authors： Kato T,Nemoto R,Mori H,Abe R,Unno K,Goto A,Murota H,Harada M,Homma M

    更新日期：1984-01-01 00:00:00

  • Production of biodiesel fuel by transesterification of rapeseed oil.

    abstract：:Fatty acid methyl esters (FAMEs) show large potential applications as diesel substitutes, also known as biodiesel fuel. Biodiesel fuel as renewable energy is an alternative that can reduce energy dependence on petroleum as well as air pollution. Several processes for the production of biodiesel fuel have been develope...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1385/abab:114:1-3:747

    authors： Jeong GT,Park DH,Kang CH,Lee WT,Sunwoo CS,Yoon CH,Choi BC,Kim HS,Kim SW,Lee UT

    更新日期：2004-04-01 00:00:00

  • Rapid Simultaneous Detection of Anti-protozoan Drugs Using a Lateral-Flow Immunoassay Format.

    abstract：:This research describes the development of a multi-analyte lateral-flow immunoassay intended for the simultaneous detection of three anti-protozoan drugs (coccidiostats). These drugs, namely, halofuginone, toltrazuril and diclazuril, are used in the treatment of Eimeria spp. infections in cattle, pigs, chickens and tu...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-015-1582-6

    authors： Fitzgerald J,Leonard P,Danaher M,O'Kennedy R

    更新日期：2015-05-01 00:00:00

  • Polysaccharide hydrolase folds diversity of structure and convergence of function.

    abstract：:Polysaccharide glycosyl hydrolases are a group of enzymes that hydrolyze the glycosidic bond between carbohydrates or between a carbohydrate and a noncarbohydrate moiety. Here we illustrate that traditional schemes for grouping enzymes, such as by substrate specificity or by organism of origin, are not appropriate whe...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/BF02920433

    authors： Himmel ME,Karplus PA,Sakon J,Adney WS,Baker JO,Thomas SR

    更新日期：1997-04-01 00:00:00

  • Combined use of H2SO4 and SO2 impregnation for steam pretreatment of spruce in ethanol production.

    abstract：:Fuel ethanol can be produced from softwood through hydrolysis in an enzymatic process. Prior to enzymatic hydrolysis of the softwood, pretreatment is necessary. In this study, two-step steam pretreatment employing dilute H2SO4 impregnation in the first step and SO2 impregnation in the second step, to improve the overa...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1385/abab:105:1-3:127

    authors： Söderström J,Pilcher L,Galbe M,Zacchi G

    更新日期：2003-04-01 00:00:00

  • White rot fungus Inonotus obliquus pretreatment to improve tran-1,4-polyisoprene extraction and enzymatic saccharification of Eucommia ulmoides leaves.

    abstract：:This study proposes an innovative strategy of lignocellulose biodegradation by Inonotus obliquus under solid-state fermentation in extracting Eucommia ulmoides trans-1,4-polyisoprene (EUG) and producing reducing sugars efficiently. EUG and sugars were obtained through the white rot fungal pretreatment of E. ulmoides l...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-020-03347-1

    authors： Qian S,Zhang C,Zhu Z,Huang P,Xu X

    更新日期：2020-11-01 00:00:00

  • Effect of cortisol on caspases in the co-cultured C2C12 and 3 T3-L1 cells.

    abstract：:The present study was carried out to understand the effect of cortisol on caspase expression in the C2C12 and 3 T3-L1 cells under co-culture system. Cells were co-cultured by using transwell inserts with a 0.4-μm porous membrane to separate C2C12 and 3 T3-L1 preadipocyte cells. Each cell type was grown independently o...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-014-0909-z

    authors： Muthuraman P

    更新日期：2014-06-01 00:00:00

  • Prevalence of genetically modified rice, maize, and soy in Saudi food products.

    abstract：:Qualitative and quantitative DNA-based methods were applied to detect genetically modified foods in samples from markets in the Kingdom of Saudi Arabia. Two hundred samples were collected from Al-Qassim, Riyadh, and Mahdina in 2009 and 2010. GMOScreen 35S and NOS test kits for the detection of genetically modified org...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-013-0405-x

    authors： Elsanhoty RM,Al-Turki AI,Ramadan MF

    更新日期：2013-10-01 00:00:00

  • The constitutive production of pectinase by the CT1 mutant of Penicillium occitainis is modulated by pH.

    abstract：:The aim of the present study was to investigate pectinases production by CT1 mutant of Penicillium occitanis on glucose based media. Two main groups of pectinases were followed: lyases (pectin and pectate lyases) and hydrolases (polygalacturonases and polymethylgalacturonases). When cultivated in different liquid medi...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-012-9971-6

    authors： Romdhane ZB,Tounsi H,Hadj-Sassi A,Hadj-Taieb N,Gargouri A

    更新日期：2013-01-01 00:00:00

  • Transition metals and organic ligands influence biodegradation of 1,4-dioxane.

    abstract：:1,4-Dioxane, a contaminant increasingly detected in water supplies, is a public health concern because it is classified as a possible human carcinogen. 1,4-Dioxane can be biodegraded by aerobic bacteria via monooxygenase-catalyzed reactions. While these metalloenzymes require trace metals as cofactors in their catalyt...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-014-0841-2

    authors： Pornwongthong P,Mulchandani A,Gedalanga PB,Mahendra S

    更新日期：2014-05-01 00:00:00

  • Electrokinetic-Enhanced Remediation of Phenanthrene-Contaminated Soil Combined with Sphingomonas sp. GY2B and Biosurfactant.

    abstract：:Electrokinetic-microbial remediation (EMR) has emerged as a promising option for the removal of polycyclic aromatic hydrocarbons (PAHs) from contaminated soils. The aim of this study was to enhance degradation of phenanthrene (Phe)-contaminated soils using EMR combined with biosurfactants. The electrokinetic (EK) reme...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章,评审

    doi：10.1007/s12010-015-1949-8

    authors： Lin W,Guo C,Zhang H,Liang X,Wei Y,Lu G,Dang Z

    更新日期：2016-04-01 00:00:00

  • Phytodegradation potential of Erythrina crista-galli L., Fabaceae, in petroleum-contaminated soil.

    abstract：:This work aimed at investigating both the tolerance and the phytodegradation potential of Erythrina crista-galli L. in petroleum-contaminated soil. It consisted in analyzing E. crista-galli germination, surviving, growth, and development when cultivated at different contaminant concentrations and pollutant degradation...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-009-8531-1

    authors： de Farias V,Maranho LT,de Vasconcelos EC,da Silva Carvalho Filho MA,Lacerda LG,Azevedo JA,Pandey A,Soccol CR

    更新日期：2009-04-01 00:00:00

  • Isolation of halotolerant Bacillus licheniformis WX-02 and regulatory effects of sodium chloride on yield and molecular sizes of poly-gamma-glutamic acid.

    abstract：:A poly-gamma-glutamic acid (gamma-PGA) productive strain, halotolerant bacterium WX-02 was isolated from the saline soil of China (Yingcheng). By physiological, biochemical, and 16S rDNA sequence analysis methods, the strain was identified as Bacillus licheniformis. The effect of NaCl concentration on gamma-PGA produc...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-009-8681-1

    authors： Wei X,Ji Z,Chen S

    更新日期：2010-03-01 00:00:00

  • Enhancing the Performance of Microbial Fuel Cell by Using Chloroform Pre-treated Mixed Anaerobic Sludge to Control Methanogenesis in Anodic Chamber.

    abstract：:Formation of methane in the anodic chamber of a microbial fuel cell (MFC) indicates an energy inefficiency in electricity generation as the energy required for electrogenesis gets redirected to methanogenesis. The hypothesis of this research is that inhibition of methanogenesis in the mixed anaerobic anodic inoculum i...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-020-03458-9

    authors： Tholia V,Neethu B,Bhowmick GD,Ghangrekar MM

    更新日期：2020-11-16 00:00:00

  • Characterization and identification of a chymotryptic hydrolysate of alpha-lactalbumin stimulating cholecystokinin release in STC-1 cells.

    abstract：:Alpha-lactalbumin hydrolysate is of significant interest, due to its potential application as a source of bioactive peptides in nutraceutical and pharmaceutical domains. This study was focused on the cholecystokinin (CCK) family compounds which are small peptides involved in the satiety control. The action of chymotry...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-011-9344-6

    authors： Catiau L,Delval-Dubois V,Guillochon D,Nedjar-Arroume N

    更新日期：2011-11-01 00:00:00

  • Induction of apoptosis by ribosome inactivating proteins: importance of N-glycosidase activity.

    abstract：:Apoptotic cell death is a fundamental process in the development and physiological homeostasis of multicellular organisms. It is associated with control of cell numbers in tissues and organs during development, with cell turnover, and with response to infection. Molecules that trigger this process in continuously prol...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章,评审

    doi：10.1007/s12010-012-9550-x

    authors： Das MK,Sharma RS,Mishra V

    更新日期：2012-03-01 00:00:00

  • Polyhydroxybutyrate/Chitosan 3D Scaffolds Promote In Vitro and In Vivo Chondrogenesis.

    abstract：:The articular cartilage is an avascular and aneural tissue and its injuries result mostly in osteoarthritic changes and formation of fibrous tissue. Efforts of scientists worldwide are focused on restoration of cartilage with increase in life quality of patients. Novel polymeric polyhydroxybutyrate/chitosan (PCH) poro...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-019-03021-1

    authors： Giretova M,Medvecky L,Petrovova E,Cizkova D,Danko J,Mudronova D,Slovinska L,Bures R

    更新日期：2019-10-01 00:00:00