当前位置： SCI文献检索 > APPLIED BIOCHEMISTRY AND BIOTECHNOLOGY期刊下所有文献 > Drug Design for ALK-Positive NSCLC: an Integrated Pharmacophore-Based 3D QSAR and Virtual Screening Strategy.

Drug Design for ALK-Positive NSCLC: an Integrated Pharmacophore-Based 3D QSAR and Virtual Screening Strategy.

Abstract：

:The increasing death rates related to anaplastic lymphoma kinase (ALK)-positive lung cancer culminated in a significant interest in the discovery of novel inhibitors for ALK. In the present research work, pharmacophore-based 3D QSAR modeling and virtual screening strategy have been carried out to address these issues. Initially, a five-point pharmacophore model was developed using the biological data of 50 compounds which includes an FDA-approved ALK inhibitor, crizotinib. Using the generated pharmacophore, a 3D QSAR model was developed and used as a query to screen the DrugBank database. The model was found to be significant (R 2 = 0.9696) with an excellent predictive accuracy (Q 2 = 0.7652) as confirmed through validation of the both training and test molecule activities. Further, Glide docking score and absorption, distribution, metabolism and excretion properties were used to filter the screened candidates. Overall, our analysis results in three hits namely TR1, FAL, ZYW with higher docking scores, and good pharmaceutically relevant properties with increased CNS involvement. It is worth mentioning that FAL and ZYW were found to possess scaffolds with specific activity against ALK protein. We presume that the results obtained from this computational study are of immense importance in the rational designing of novel and more potent ALK inhibitors.

journal_name

Appl Biochem Biotechnol

journal_title

Applied biochemistry and biotechnology

authors

James N,Shanthi V,Ramanathan K

doi

10.1007/s12010-017-2650-x

subject

Has Abstract

pub_date

2018-05-01 00:00:00

pages

289-315

issue

1

eissn

0273-2289

issn

1559-0291

pii

10.1007/s12010-017-2650-x

journal_volume

185

pub_type

杂志文章

相关文献

APPLIED BIOCHEMISTRY AND BIOTECHNOLOGY文献大全
  • Molecular distillation: rigorous modeling and simulation for recovering vitamin E from vegetal oils.

    abstract：:In this work, important results from simulations are presented, showing the potentiality of the molecular distillation process for recovering vitamin E from vegetal oils. Two types of molecular distillators are considered: falling film and centrifugal. The results emphasize the degree of recovery and factors that infl...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1385/abab:98-100:1-9:1187

    authors： Batistella CB,Moraes EB,Maciel Filho R,Maciel MR

    更新日期：2002-04-01 00:00:00

  • Design and evaluation of an optimal controller for simultaneous saccharification and fermentation process.

    abstract：:Ethanol from corn is produced using dry grind corn process in which simultaneous saccharification and fermentation (SSF) is one of the most critical unit operations. In this work an optimal controller based on a previously validated SSF model was developed by formulating the SSF process as a Bolza problem and using gr...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-011-9406-9

    authors： Murthy GS,Johnston DB,Rausch KD,Tumbleson ME,Singh V

    更新日期：2012-01-01 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

  • Aptamer-based biosensor for detection of phenylalanine at physiological pH.

    abstract：:A simple, sensitive aptamer-based biosensor for the detection of phenylalanine is developed using the electrochemical transduction method. For this proposed aptasensor, a 5-thiol-terminated aptamer is covalently attached onto a gold electrode. At the first time, the electrode was evaluated as an electrochemical aptase...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-013-0656-6

    authors： Omidinia E,Shadjou N,Hasanzadeh M

    更新日期：2014-02-01 00:00:00

  • Isolation and Characterization of a Novel myovirus Infecting Shigella dysenteriae from the Aeration Tank Water.

    abstract：:The genome sequence, morphology, and genetic features of a novel phage, named SSE1, is reported here. Phage SSE1 that infects Shigella dysenteriae (China General Microbiological Culture Collection Center number: 1.1869) was isolated from the aeration tank water of a sewage treatment plant. SSE1 showed morphological fe...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-020-03310-0

    authors： Lu H,Liu H,Lu M,Wang J,Liu X,Liu R

    更新日期：2020-09-01 00:00:00

  • Improving stability and activity of cross-linked enzyme aggregates based on polyethylenimine in hydrolysis of fish oil for enrichment of polyunsaturated fatty acids.

    abstract：:Cross-linking of enzyme aggregates from recombinant Geotrichum sp. lipase based on polyethylenimine (PEI) was applied to hydrolyze fish oil for enrichment of polyunsaturated fatty acids successfully. Through acetone precipitation and cross-linking of physical aggregates using glutaraldehyde in the presence of PEI, fir...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-011-9480-z

    authors： Yan J,Gui X,Wang G,Yan Y

    更新日期：2012-02-01 00:00:00

  • Heterologous Acidothermus cellulolyticus 1,4-beta-endoglucanase E1 produced within the corn biomass converts corn stover into glucose.

    abstract：:Commercial conversion of lignocellulosic biomass to fermentable sugars requires inexpensive bulk production of biologically active cellulase enzymes, which might be achieved through direct production of these enzymes within the biomass crops. Transgenic corn plants containing the catalytic domain of Acidothermus cellu...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-007-9053-3

    authors： Ransom C,Balan V,Biswas G,Dale B,Crockett E,Sticklen M

    更新日期：2007-04-01 00:00:00

  • Overproduction of glucoamylase by a deregulated mutant of a thermophilic mould Thermomucor indicae-seudaticae.

    abstract：:Thermomucor indicae-seudaticae, a glucoamylase-producing thermophilic mould, was mutagenised using nitrous acid and gamma ((60)Co) irradiation in a sequential manner to isolate deregulated mutants for enhanced production of glucoamylase. The mutants were isolated on Emerson YpSs agar containing a non-metabolisable glu...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-008-8342-9

    authors： Kumar P,Satyanarayana T

    更新日期：2009-07-01 00:00:00

  • Production of fumaric acid from L-malic acid by solvent engineering using a recombinant thermostable fumarase from Thermus thermophilus HB8.

    abstract：:Currently, fumaric acid is produced by catalytic isomerization of maleic acid in aqueous solutions at low pH. Being petroleum based, requiring catalyst, and producing vast amounts of by-products and wastewater, the production of fumaric acid from renewable resources by a "green" process is increasingly attractive. In ...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-014-1468-z

    authors： Liu Y,Song J,Tan T,Liu L

    更新日期：2015-03-01 00:00:00

  • Enhancement of biogas production by co-digestion of potato pulp with cow manure in a CSTR system.

    abstract：:Anaerobic digestion (AD) process is a well-established method to generate energy from the organic wastes both from the environmental and economical perspectives. The purpose of present study is to evaluate energy production from potato wastes by incorporating cow manure into the process. Firstly, a laboratory pilot of...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-014-0972-5

    authors： Sanaei-Moghadam A,Abbaspour-Fard MH,Aghel H,Aghkhani MH,Abedini-Torghabeh J

    更新日期：2014-08-01 00:00:00

  • Laccase from Coriolus hirsutus as alternate label for enzyme immunoassay. Determination of pesticide 2,4-dichlorophenoxyacetic acid.

    abstract：:A new label--laccase from the fungus Coriolus hirsutus--was applied for solid-phase enzyme-linked immunosorbent assays of the pesticide 2,4-dichlorophenoxyacetic acid (2,4-D). Two proposed assays are based on (1) competitive binding of antibody-laccase conjugate with immobilized 2,4-D-protein conjugate and 2,4-D in te...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1385/abab:76:3:203

    authors： Zherdev AV,Bizova NA,Yaropolov AI,Lyubimova NV,Morozova OV,Dzantiev BB

    更新日期：1999-03-01 00:00:00

  • Composite Electrospun Scaffold Derived from Recombinant Fibroin of Weaver Ant (Oecophylla smaragdina) as Cell-Substratum.

    abstract：:Unlike silkworm (Bombyx mori) fibroin (SF), weaver ant (Oecophylla smaragdina) fibroin (WAF) is much less studied. Due to differences in amino acid composition and protein structure, this work aimed to produce the recombinant WAF protein, designated as WAF1, and investigated on its potential application as a biomateri...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-017-2433-4

    authors： Khamhaengpol A,Siri S

    更新日期：2017-09-01 00:00:00

  • Substrate dependency and effect of xylanase supplementation on enzymatic hydrolysis of ammonia-treated biomass.

    abstract：:Pretreatment based on aqueous ammonia was investigated under two different modes of operation: soaking in aqueous ammonia and ammonia recycle percolation. These processes were applied to three different feedstocks with varied composition: corn stover, high lignin (HL), and low lignin (LL) hybrid poplars. One of the im...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-007-8071-5

    authors： Gupta R,Kim TH,Lee YY

    更新日期：2008-03-01 00:00:00

  • Investigation of Binding Affinity Between Prokaryotic Proteins (AHU-IHF) and DNAs: Steered Molecular Dynamics Approach.

    abstract：:The aim of this work is to investigate the binding affinity between the prokaryotic proteins-AHU-IHF proteins (AHU (AHU2, TR3, and AHU6) and IHF (IHF-WT and IHF-βE44A))-and DNAs (DNA, H'-DNA, and H'44A-DNA) by using the steered molecular dynamics (SMD) simulation and the molecular mechanics Poisson-Boltzmann surface a...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-018-2735-1

    authors： Nguyen H,Pham T,Nguyen HL,Phan T

    更新日期：2018-12-01 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

  • Improvement of Sugarcane Stillage (Vinasse) Anaerobic Digestion with Cheese Whey as its Co-substrate: Achieving High Methane Productivity and Yield.

    abstract：:This study investigated methane production in an anaerobic sequencing batch biofilm reactor (AnSBBR) by co-digesting sugarcane vinasse and cheese whey. The assessment was based on the influence of feed strategy, interaction between cycle time and influent concentration, applied volumetric organic load (OLRA), and temp...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-019-03056-4

    authors： Sousa SP,Lovato G,Albanez R,Ratusznei SM,Rodrigues JAD

    更新日期：2019-11-01 00:00:00

  • Synthesis of pure meso-2,3-butanediol from crude glycerol using an engineered metabolic pathway in Escherichia coli.

    abstract：:meso-2,3-Butanediol (meso-2,3-BDO) is essential for the synthesis of various economically valuable biosynthetic products; however, the production of meso-2,3-BDO from expensive carbon sources is an obstacle for industrial applications. In this study, genes involved in the synthesis of 2,3-BDO in Klebsiella pneumoniae ...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-012-9593-z

    authors： Lee S,Kim B,Park K,Um Y,Lee J

    更新日期：2012-04-01 00:00:00

  • Foot and mouth disease virus concentration and purification by affinity chromatography.

    abstract：:Foot and mouth disease virus, (FMDV) from a crude cell lysate was purified in a single step by affinity chromatography with heparin as a ligand. The virus eluted from an Heparin-Ultrogel A4R column at 1M sodium chloride in 10 mM sodium phosphate buffer, pH 7.0, while most cell protein and albumin did so at lower conce...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/BF02787811

    authors： Navarro del Cañizo AA,Mazza M,Bellinzoni R,Cascone O

    更新日期：1996-12-01 00:00:00

  • Protein Production Through Microbial Conversion of Rice Straw by Multi-Strain Fermentation.

    abstract：:Multi-strain mixed fermentation can provide a relatively complete lignocellulosic enzyme system compared with single-strain fermentation. This study was firstly to screen strains which have a strong ability to hydrolyse rice straw (RS) enzymatically and enrich true protein (TP). Then, the conditions in the process of ...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-018-2792-5

    authors： Jia J,Chen H,Wu B,Cui F,Fang H,Wang H,Ni Z

    更新日期：2019-01-01 00:00:00

  • Synergized antimicrobial activity of eugenol incorporated polyhydroxybutyrate films against food spoilage microorganisms in conjunction with pediocin.

    abstract：:Biopolymers and biopreservatives produced by microorganisms play an essential role in food technology. Polyhydroxyalkanoates and bacteriocins produced by bacteria are promising components to safeguard the environment and for food preservation applications. Polyhydroxybutyrate (PHB)-based antimicrobial films were prepa...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-013-0267-2

    authors： Narayanan A,Neera,Mallesha,Ramana KV

    更新日期：2013-07-01 00:00:00

  • BTX removal from polluted water through bioleaching processes.

    abstract：:In this study, benzene, toluene, and xylenes (BTX) removal from contaminated water by physical, chemical, and biological processes was studied. Results showed that air sparging in polluted water can reduce monoaromatic compounds from 140,000 to about 5 microg/l in only 1 h process with a gassing rate of 0.33 VVM. This...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-008-8189-0

    authors： Farhadian M,Duchez D,Vachelard C,Larroche C

    更新日期：2008-12-01 00:00:00

  • Polykaryon formation using a swollen conidium of Trichoderma reesei.

    abstract：:The cellulolytic fungus, Trichoderma has oval and mononucleate conidia. When these conidia are incubated in a liquid medium, they begin to swell and their shape becomes spherical followed by an increase in inner space. In such swollen conidia, it is possible to produce a larger autopolyploid nucleus using a mitotic ar...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：

    authors： Toyama H,Yano M,Hotta T

    更新日期：2004-04-01 00:00:00

  • Adenosine Monophosphate-Activated Protein Kinase (AMPK) as a Diverse Therapeutic Target: A Computational Perspective.

    abstract：:Adenosine monophosphate-activated protein kinase (AMPK) is viewed as a privileged therapeutic target for several diseases such as cancer, diabetes, inflammation, obesity, etc. In addition, AMPK has entered the limelight of current drug discovery with its evolution as a key metabolic regulator. AMPK also plays a key ro...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章,评审

    doi：10.1007/s12010-015-1911-9

    authors： Ramesh M,Vepuri SB,Oosthuizen F,Soliman ME

    更新日期：2016-02-01 00:00:00

  • Ethanolic fermentation of pentoses in lignocellulose hydrolysates.

    abstract：:In the fermentation of lignocellulose hydrolysates to ethanol, two major problems are encountered: the fermentation of the pentose sugar xylose, and the presence of microbial inhibitors. Xylose can be directly fermented with yeasts, such as Pachysolen tannophilus, Candida shehatae, and Pichia stipis, or by isomerizati...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/BF02922595

    authors： Hahn-Hägerdal B,Lindén T,Senac T,Skoog K

    更新日期：1991-04-01 00:00:00

  • A biocompatible needle-type glucose sensor based on platinum-electroplated carbon electrode.

    abstract：:A biocompatible needle-type glucose sensor with a 3-electrode configuration was constructed. A platinum-electroplated carbon stick was used as the working electrode, Ag/AgCl as the reference electrode, and a disposable hypodermic needle made of stainless steel as the counter electrode. A Nafion membrane, an immobilize...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/BF02921780

    authors： Chen CY,Tamiya E,Ishihara K,Kosugi Y,Su YC,Nakabayashi N,Karube I

    更新日期：1992-09-01 00:00:00

  • The effects of selenium on polyunsaturated fatty acids of Diasporangium jonesianum.

    abstract：:Fungi had become the main resource of polyunsaturated fatty acids, especially linoleic acid. The research studied the effects and mechanism of selenium on polyunsaturated fatty acids of Diasporangium jonesianum. The results showed that selenium could significantly increase the yields of linoleic acid. In contrast, the...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-013-0477-7

    authors： Jia Y,Guan XY,Dai CC

    更新日期：2014-01-01 00:00:00

  • Optimization of the production of thermostable endo-beta-1,4 mannanases from a newly isolated Aspergillus niger gr and Aspergillus flavus gr.

    abstract：:The aim of this work was to establish optimal conditions for the maximum production of endo-beta-1,4 mannanases using cheaper sources. Eight thermotolerant fungal strains were isolated from garden soil and compost samples collected in and around the Gulbarga University campus, India. Two strains were selected based on...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-008-8250-z

    authors： Kote NV,Patil AG,Mulimani VH

    更新日期：2009-02-01 00:00:00

  • Importance of C-Terminal Extension in Thermophilic 1,4-α-Glucan Branching Enzyme from Geobacillus thermoglucosidans STB02.

    abstract：:By sequence comparison, the majority of 1,4-α-glucan-branching enzymes (GBEs) consist of an N-terminal carbohydrate-binding domain, a TIM-barrel catalytic domain, and a C-terminal all-beta domain. Among these structures, the GBE from Geobacillus thermoglucosidans STB02 uniquely has a highly charged 26-amino-acid C-ter...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-019-03150-7

    authors： Ban X,Li C,Zhang Y,Gu Z,Cheng L,Hong Y,Li Z

    更新日期：2020-03-01 00:00:00

  • Maximum production of fermentable sugars from barley straw using optimized soaking in aqueous ammonia (SAA) pretreatment.

    abstract：:Soaking in aqueous ammonia (SAA) pretreatment was investigated to improve enzymatic digestibility and consequently to increase total fermentable sugar production from barley straw. Various effects of pretreatment process parameters, such as reaction temperature, reaction time, solid:liquid ratio, and ammonia concentra...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-013-0154-x

    authors： Yoo CG,Nghiem NP,Hicks KB,Kim TH

    更新日期：2013-04-01 00:00:00

  • Influence of Altered NADH Metabolic Pathway on the Respiratory-deficient Mutant of Rhizopus oryzae and its L-lactate Production.

    abstract：:Respiratory-deficient mutants of Rhizopus oryzae (R. oryzae) AS 3.3461 were acquired by ultraviolet (UV) irradiation to investigate changes in intracellular NADH metabolic pathway and its influence on the fermentation characteristics of the strain. Compared with R. oryzae AS 3.3461, the intracellular ATP level of the ...

    journal_title：Applied biochemistry and biotechnology

    pub_type： 杂志文章

    doi：10.1007/s12010-015-1700-5

    authors： Shu C,Guo C,Luo S,Jiang S,Zheng Z

    更新日期：2015-08-01 00:00:00