Binding mechanism of kinase inhibitors to EGFR and T790M, L858R and L858R/T790M mutants through structural and energetic analysis.

Abstract:

:Experimental studies have demonstrated that L858R mutation in the EGF receptor (EGFR) confers tumor sensitivity whereas T790M and L858R/T790M mutations cause resistance to tyrosine kinase inhibitors in patients with non-small cell lung cancer. Theoretical studies have been carried out to try to clarify the structural and energetic details linked to acquired resistance to Gefitinib, Erlotinib or Lapatinib, however, some of these studies are contradictory with each other and with experimental reports and did not mention whether the study was performed by considering the inactive or active EGFR states. In this study, we combined structural data and molecular dynamic simulations coupled to a molecular mechanics generalized Born surface area approach to provide insight into the binding mechanism between three FDA-approved drugs (Erlotinib, Gefitinib and Lapatinib) that target the wild-type and T790M, L858R and L858R/T790M mutants of EGFR. Structural analysis showed that the drugs impact differently the conformational space of active and inactive EGFR. Energetic analysis pointed out that some ligands have better affinity for the inactive EGFR than the active EGFR state. Comparative analysis of the molecular recognition of Gefitinib, Erlotinib and Lapatinib provided insight into the drug sensitivity or resistance observed for the three FDA-approved drugs evaluated.

journal_name

Int J Biol Macromol

authors

Bello M

doi

10.1016/j.ijbiomac.2018.07.042

subject

Has Abstract

pub_date

2018-10-15 00:00:00

pages

1948-1962

issue

Pt B

eissn

0141-8130

issn

1879-0003

pii

S0141-8130(18)31735-5

journal_volume

118

pub_type

杂志文章
  • Optimized production and characterization of a detergent-stable protease from Lysinibacillus fusiformis C250R.

    abstract::In this study, we aimed to optimize the cultural and nutritional conditions for protease production by Lysinibacillus fusiformis strain C250R in submerged fermentation process using statistical methodology. The most significant factors (gruel, wheat bran, yeast extract, and FeSO4) were identified by Plackett-Burman de...

    journal_title:International journal of biological macromolecules

    pub_type: 杂志文章

    doi:10.1016/j.ijbiomac.2017.03.051

    authors: Mechri S,Kriaa M,Ben Elhoul Berrouina M,Omrane Benmrad M,Zaraî Jaouadi N,Rekik H,Bouacem K,Bouanane-Darenfed A,Chebbi A,Sayadi S,Chamkha M,Bejar S,Jaouadi B

    更新日期:2017-08-01 00:00:00

  • Psyllium arabinoxylan: carboxymethylation, characterization and evaluation for nanoparticulate drug delivery.

    abstract::The objective of present investigation was to optimize the interaction between carboxymethylated psyllium arabinoxylan and chitosan to prepare polyelectrolyte naoparticles for drug delivery applications. Arabinoxylan extracted from psyllium was carboxymethylated by reacting with monochloroacetic acid under alkaline co...

    journal_title:International journal of biological macromolecules

    pub_type: 杂志文章

    doi:10.1016/j.ijbiomac.2014.08.051

    authors: Bhatia M,Ahuja M

    更新日期:2015-01-01 00:00:00

  • Interfacial properties of ultrahigh methoxylated pectin.

    abstract::The interfacial properties of ultrahigh methoxylated pectin (UHMP) prepared via esterification of citrus pectin (CP) were investigated. The intrinsic viscosity ([η]) of pectin was significantly decreased from 1211.5 mL/g to 294.9 mL/g as the degree of methylation (DM) increased from 63.18 ± 0.08% to 91.52 ± 0.11%. Sur...

    journal_title:International journal of biological macromolecules

    pub_type: 杂志文章

    doi:10.1016/j.ijbiomac.2020.02.264

    authors: Liu J,Tan J,Hua X,Jiang Z,Wang M,Yang R,Cao Y

    更新日期:2020-06-01 00:00:00

  • Surface modification of microcrystalline cellulose: Physicochemical characterization and applications in the Stabilization of Pickering emulsions.

    abstract::The phenomenon of polymer adsorption was applied to modify the surface of microcrystalline cellulose (MCC). The active polymer sodium carboxymethyl cellulose (CMCNa), having different molecular weight was used to produce modified MCCs. The average particle size of unmodified MCC was about 14.208 ± 0.064 μm, and it was...

    journal_title:International journal of biological macromolecules

    pub_type: 杂志文章

    doi:10.1016/j.ijbiomac.2019.04.051

    authors: Ahsan HM,Zhang X,Li Y,Li B,Liu S

    更新日期:2019-07-01 00:00:00

  • The biomedical potential of cellulose acetate/polyurethane nanofibrous mats containing reduced graphene oxide/silver nanocomposites and curcumin: Antimicrobial performance and cutaneous wound healing.

    abstract::In this study, nanofibrous scaffolds were prepared from polyurethane and cellulose acetate using electrospinning. Reduced graphene oxide/silver nanocomposites, rGO/Ag, were also used into the mats due to the strong antibacterial activity of rGO/Ag nanocomposites. In order to prevent the agglomeration of silver nanopar...

    journal_title:International journal of biological macromolecules

    pub_type: 杂志文章

    doi:10.1016/j.ijbiomac.2020.02.295

    authors: Esmaeili E,Eslami-Arshaghi T,Hosseinzadeh S,Elahirad E,Jamalpoor Z,Hatamie S,Soleimani M

    更新日期:2020-06-01 00:00:00

  • Proteome analysis reveals a strong correlation between olfaction and pollen foraging preference in honeybees.

    abstract::To gain a deeper understanding of the molecular basis of pollen foraging preference, we characterized the proteomes of antennae and brains of bees foraging on pear and rapeseed flowers, and the volatile compounds from nectar, anther, and inflorescence of both plants. Bees foraging on the pollen of the two plants have ...

    journal_title:International journal of biological macromolecules

    pub_type: 杂志文章

    doi:10.1016/j.ijbiomac.2018.10.140

    authors: Guo Y,Fu B,Qin G,Song H,Wu W,Shao Y,Altaye SZ,Yu L

    更新日期:2019-01-01 00:00:00

  • Magnetic field-driven drug release from modified iron oxide-integrated polysaccharide hydrogel.

    abstract::Salecan is a novel water-soluble extracellular β-glucan and suitable for the hydrogel preparation due to its excellent physicochemical and biological properties. The present article describes the fabrication and characterization of a pH/magnetic field-driven hydrogel based on salecan-g-poly(vinylacetic acid-co-2-hydro...

    journal_title:International journal of biological macromolecules

    pub_type: 杂志文章

    doi:10.1016/j.ijbiomac.2017.12.018

    authors: Hu X,Wang Y,Zhang L,Xu M,Zhang J,Dong W

    更新日期:2018-03-01 00:00:00

  • Characterization of trimethyl chitosan/polyethylene glycol derivatized chitosan blend as an injectable and degradable antimicrobial delivery system.

    abstract::Advanced local delivery systems are needed as adjunctive treatments for severe injuries with high infection rates, such as open fractures. Chitosan systems have been investigated as antimicrobial local delivery systems for orthopaedic infection but possess mismatches between elution and degradation properties. Derivat...

    journal_title:International journal of biological macromolecules

    pub_type: 杂志文章

    doi:10.1016/j.ijbiomac.2019.04.075

    authors: Boles LR,Bumgardner JD,Fujiwara T,Haggard WO,Guerra FD,Jennings JA

    更新日期:2019-07-15 00:00:00

  • Structural and morphological evaluation of CNC reinforced PVA/Starch biodegradable films.

    abstract::Nanocomposite films containing cellulose nanocrystals (CNC), as the reinforcing phase, and poly(vinyl alcohol) (PVA)/starch (S) blend, as the matrix, were prepared by solution casting technique. For the preparation, 5, 10, 15 wt% CNC suspension were incorporated in blends containing 90 wt% PVA/10 wt% S, 75 wt% PVA/25 ...

    journal_title:International journal of biological macromolecules

    pub_type: 杂志文章

    doi:10.1016/j.ijbiomac.2018.05.036

    authors: Popescu MC,Dogaru BI,Goanta M,Timpu D

    更新日期:2018-09-01 00:00:00

  • Alginate films functionalized with silver sulfadiazine-loaded [Mg-Al] layered double hydroxide as antimicrobial wound dressing.

    abstract::Alginate (ALG) is an abundant, biocompatible, regenerative, and nontoxic polysaccharide that has potential applications in tissue engineering. Silver sulfadiazine (SDZ) is a topical antibiotic used to control bacterial infection in burns. Aiming to combine the intrinsic alginate characteristics and silver sulfadiazine...

    journal_title:International journal of biological macromolecules

    pub_type: 杂志文章

    doi:10.1016/j.ijbiomac.2019.09.019

    authors: Munhoz DR,Bernardo MP,Malafatti JOD,Moreira FKV,Mattoso LHC

    更新日期:2019-12-01 00:00:00

  • Optimized production of Serratia marcescens B742 mutants for preparing chitin from shrimp shells powders.

    abstract::To improve the deproteinization (DP) efficacy of shrimp shell powders (SSP) for preparing chitin, Serratia marcescens B742 mutants were prepared using 2% diethyl sulfate (DES), UV-irradiation, and/or microwave heating treatments. Both single-stage and multi-stage mutations were investigated for optimizing S. marcescen...

    journal_title:International journal of biological macromolecules

    pub_type: 杂志文章

    doi:10.1016/j.ijbiomac.2014.05.058

    authors: Zhang H,Fang J,Deng Y,Zhao Y

    更新日期:2014-08-01 00:00:00

  • Temperature and salt optimization of kappa-carrageenan fractionation by DEAE-cellulose.

    abstract::Carrageenans play an important role in many medical and food technology applications. However, the study of their properties has been hampered by a lack of well-defined samples (fractions). In this paper, a new principle is presented by which well-defined fractions can be obtained. It is based on batch adsorption to D...

    journal_title:International journal of biological macromolecules

    pub_type: 杂志文章

    doi:10.1016/0141-8130(94)90017-5

    authors: Caram-Lelham N,Cleland RL,Sundelöf LO

    更新日期:1994-04-01 00:00:00

  • Orally hypoglycemic activity of an insulin mimetic glycoprotein isolated from Cnidoscolus quercifolius Pohl. (Euphorbiaceae) seeds, Cq-IMP.

    abstract::The genus Cnidoscolus (Euphorbiaceae) is widely distributed in tropical areas. In the Northeast of Brazil, the species C. quercifolius is endemic and has been used in traditional medicine. In this study, a novel protein was isolated from C. quercifolius seeds and characterized by its molecular weight, primary structur...

    journal_title:International journal of biological macromolecules

    pub_type: 杂志文章

    doi:10.1016/j.ijbiomac.2020.05.033

    authors: Moura LFWG,da Silva Costa HP,da Silva Neto JX,Dias LP,Magalhães FEA,van Tilburg MF,Florean EOPT,de Oliveira JTA,Oliveira Bezerra de Sousa D,Guedes MIF

    更新日期:2020-09-15 00:00:00

  • The properties, biotechnologies, and applications of antifreeze proteins.

    abstract::By natural selection, organisms evolve different solutions to cope with extremely cold weather. The emergence of an antifreeze protein gene is one of the most momentous solutions. Antifreeze proteins possess an importantly functional ability for organisms to survive in cold environments and are widely found in various...

    journal_title:International journal of biological macromolecules

    pub_type: 杂志文章,评审

    doi:10.1016/j.ijbiomac.2020.03.040

    authors: Xiang H,Yang X,Ke L,Hu Y

    更新日期:2020-06-15 00:00:00

  • Evaluations of physicochemical and biological properties of pullulan-based films incorporated with cinnamon essential oil and Tween 80.

    abstract::The effects of cinnamon essential oil (CEO) and Tween 80 addition on the structural, physical, antioxidant and antimicrobial properties of the pullulan-based edible films were investigated in this study. The results demonstrated that the incorporation of CEO in pullulan-based composite films decreased their tensile st...

    journal_title:International journal of biological macromolecules

    pub_type: 杂志文章

    doi:10.1016/j.ijbiomac.2018.10.194

    authors: Chu Y,Xu T,Gao C,Liu X,Zhang N,Feng X,Liu X,Shen X,Tang X

    更新日期:2019-02-01 00:00:00

  • Isolation and identification of anti-tumor polysaccharide LSP21 from Limonium sinense (Girard) Kuntze.

    abstract::Limonium sinense (Girard) Kuntze is a traditional Chinese folk medicine used for the treatment of fever, hemorrhage, hepatitis and other disorders. Recently, it was found that the crude polysaccharides from L. sinense (LSP) has significant anti-tumor activity. However, research on the isolation and identification of a...

    journal_title:International journal of biological macromolecules

    pub_type: 杂志文章

    doi:10.1016/j.ijbiomac.2014.06.042

    authors: Tang XH,Yu F,Liu J,Gao J,Yan LF,Dong MM

    更新日期:2014-09-01 00:00:00

  • Molecular modification of native coffee polysaccharide using subcritical water treatment: Structural characterization, antioxidant, and DNA protecting activities.

    abstract::Polysaccharides are an abundant resource in coffee beans and have proved to show numerous bioactivities. Despite their abundance, their activities are not always satisfactory mostly due to their structure and large molecular size. Molecular modifications of native polysaccharides can overcome this problem. In this stu...

    journal_title:International journal of biological macromolecules

    pub_type: 杂志文章

    doi:10.1016/j.ijbiomac.2017.03.034

    authors: Getachew AT,Chun BS

    更新日期:2017-06-01 00:00:00

  • Characterization, release, and antioxidant activity of curcumin-loaded sodium alginate/ZnO hydrogel beads.

    abstract::In this study, we fabricated a series of novel sodium alginate/ZnO hydrogel beads to optimize the release profile of curcumin (Cur) and to avoid the burst release associated with pure hydrogels, which were used to mitigate the weaknesses of Cur, such as rapid physiological clearance and sensitivity to ultraviolet (UV)...

    journal_title:International journal of biological macromolecules

    pub_type: 杂志文章

    doi:10.1016/j.ijbiomac.2018.10.121

    authors: Wang H,Gong X,Guo X,Liu C,Fan YY,Zhang J,Niu B,Li W

    更新日期:2019-01-01 00:00:00

  • Evaluation of multifunctional properties of gallic acid crosslinked Poly (vinyl alcohol)/Tragacanth Gum blend films for food packaging applications.

    abstract::The natural polymer Tragacanth Gum is less explored as a supporting matrix, there are very less studies conducted using this polymer in literature. So the present study aims to explore the consequences of different weight percent (wt.%) of gallic acid (GA) on physicochemical properties of Poly (vinyl alcohol)/Tragacan...

    journal_title:International journal of biological macromolecules

    pub_type: 杂志文章

    doi:10.1016/j.ijbiomac.2020.04.223

    authors: Goudar N,Vanjeri VN,Dixit S,Hiremani V,Sataraddi S,Gasti T,Vootla SK,Masti SP,Chougale RB

    更新日期:2020-04-28 00:00:00

  • Quantification of anti-aggregation activity of UV-irradiated α-crystallin.

    abstract::Ultraviolet radiation is a risk factor for cataractogenesis. It is believed that enhanced rates of lens opacification and cataract formation are the results of gradual loss of chaperone-like efficiency of α-crystallin upon exposure to UV light. To characterize chaperone-like activity of α-crystallin damaged by UV irra...

    journal_title:International journal of biological macromolecules

    pub_type: 杂志文章

    doi:10.1016/j.ijbiomac.2014.10.060

    authors: Borzova VA,Markossian KA,Muranov KO,Polyansky NB,Kleymenov SY,Kurganov BI

    更新日期:2015-02-01 00:00:00

  • Lycium barbarum polysaccharide attenuates type II collagen-induced arthritis in mice.

    abstract::No curative treatment is yet available for rheumatoid arthritis (RA), wherein chronic synovitis progresses to cartilage and bone destruction. Considering the recently recognized anti-inflammatory properties of Lycium barbarum polysaccharide (LBP; a derivative of the goji berry), we established the collagen type II-ind...

    journal_title:International journal of biological macromolecules

    pub_type: 杂志文章

    doi:10.1016/j.ijbiomac.2015.04.025

    authors: Liu Y,Lv J,Yang B,Liu F,Tian Z,Cai Y,Yang D,Ouyang J,Sun F,Shi Y,Xia P

    更新日期:2015-01-01 00:00:00

  • Oxidative stress level and dehydrin gene expression pattern differentiate two contrasting cucumber F1 hybrids under high fertigation treatment.

    abstract::Two cucumber F1 cultivar hybrids were investigated for stress tolerance markers upon application of different strength of Hoagland fertigation solutions (HG). 'Joker' and 'Oitol' cultivar hybrids were studied, representing typically field grown and greenhouse cultivated genotypes, respectively. At standard fertigation...

    journal_title:International journal of biological macromolecules

    pub_type: 杂志文章

    doi:10.1016/j.ijbiomac.2020.06.050

    authors: Oszlányi R,Mirmazloum I,Pónya Z,Szegő A,Jamal S,Bat-Erdene O,Papp I

    更新日期:2020-10-15 00:00:00

  • Orabase formulation with cashew gum polysaccharide decreases inflammatory and bone loss hallmarks in experimental periodontitis.

    abstract::This study aimed to investigate the chemical characteristics and the effects of an orabase gel with Cashew Gum Polysaccharide (CG-P) from Anacardium occidentale L. on alveolar bone loss and relative mRNA expression of TNF-α, IL-1β, RANK, RANKL, and OPG in the periodontal tissue of Wistar rats (Rattus norvegicus) subje...

    journal_title:International journal of biological macromolecules

    pub_type: 杂志文章

    doi:10.1016/j.ijbiomac.2017.09.087

    authors: Souza Filho MD,Medeiros JVR,Vasconcelos DFP,Silva DA,Leódido ACM,Fernandes HF,Silva FRP,França LFC,Lenardo D,Pinto GR

    更新日期:2018-02-01 00:00:00

  • Advances in upstream and downstream strategies of pectinase bioprocessing: A review.

    abstract::This review aims to highlight the bioprocessing strategies behind one of the most commercially produced enzymes in the biotechnological market, pectinase. Significant steps in the upstream processing of this enzyme include its source, the selection of the substrate, the reaction conditions and the overall reactor desi...

    journal_title:International journal of biological macromolecules

    pub_type: 杂志文章,评审

    doi:10.1016/j.ijbiomac.2020.06.224

    authors: John J,Kaimal KKS,Smith ML,Rahman PKSM,Chellam PV

    更新日期:2020-11-01 00:00:00

  • Isolation, structural characterization, and biological activities of galactomannans from Rhizopogon luteolus and Ganoderma adspersum mushrooms.

    abstract::Polysaccharides are essential compounds that contribute to the biological activities of mushrooms. Two new galactomannans (Galactomannan I and II) were isolated from R. luteolus and G. adspersum. Their structures were characterized using FT-IR, 1D, and 2D-NMR techniques. Both isolated galactomannans I and II mainly in...

    journal_title:International journal of biological macromolecules

    pub_type: 杂志文章

    doi:10.1016/j.ijbiomac.2020.10.040

    authors: Tel-Çayan G,Muhammad A,Deveci E,Duru ME,Öztürk M

    更新日期:2020-12-15 00:00:00

  • Silk as templates for hydroxyapatite biomineralization: A comparative study of Bombyx mori and Antheraea pernyi silkworm silks.

    abstract::Silk is extensively investigated in bone tissue engineering due to its extraordinary mechanical properties and ability to regulate biomineralization. Protein templates regulate biomineralization process through chemical interaction with ions. However, the effect of structural differences in silk fibroin on biominerali...

    journal_title:International journal of biological macromolecules

    pub_type: 杂志文章

    doi:10.1016/j.ijbiomac.2020.08.142

    authors: Zhang H,You R,Yan K,Lu Z,Fan Q,Li X,Wang D

    更新日期:2020-12-01 00:00:00

  • Quantitative proteomic analysis of the effects of a GalNAc/Man-specific lectin CSL on yeast cells by label-free LC-MS.

    abstract::A Ca(2+)-dependent GalNAc/Man-specific lectin (CSL) from Cyclina sinensis was isolated, and its stimulatory action was characterized in yeast. CSL showed a potent effect on the production of ethanol by Saccharomyces cerevisiae. In this work, the changes in the protein expression profiles of S. cerevisiae after 24h of ...

    journal_title:International journal of biological macromolecules

    pub_type: 杂志文章

    doi:10.1016/j.ijbiomac.2016.01.034

    authors: Liu S,Li L,Tong C,Zhao Q,Lukyanov PA,Chernikov OV,Li W

    更新日期:2016-04-01 00:00:00

  • Protective effect of chitooligosaccharides against cyclophosphamide-induced immunosuppression in mice.

    abstract::Chitooligosaccharides (COS) display a variety of important biological activities, including antimicrobial, antitumor, anti-inflammatory, and immunoenhancing. In the present study, a COS sample (degree of polymerization 4-11, analyzed by FTIR and MALDI-TOF-MS) prepared by hydrolysis with a recombinant chitosanase was o...

    journal_title:International journal of biological macromolecules

    pub_type: 杂志文章

    doi:10.1016/j.ijbiomac.2013.09.038

    authors: Mei YX,Chen HX,Zhang J,Zhang XD,Liang YX

    更新日期:2013-11-01 00:00:00

  • Lignin-containing cellulose nanocrystals/sodium alginate beads as highly effective adsorbents for cationic organic dyes.

    abstract::Cellulose nanocrystals (CNCs) is an exciting class of sustainable and carbohydrate material, which has great potential applications in molecular adsorption. However, the complex preparation process and limited adsorption capacity of CNCs hinder its commercial application. In this study, we design a novel functional ce...

    journal_title:International journal of biological macromolecules

    pub_type: 杂志文章

    doi:10.1016/j.ijbiomac.2019.08.022

    authors: Ma M,Liu Z,Hui L,Shang Z,Yuan S,Dai L,Liu P,Liu X,Ni Y

    更新日期:2019-10-15 00:00:00

  • Antioxidant and hepatoprotective potential of endo-polysaccharides from Hericium erinaceus grown on tofu whey.

    abstract::Three fractions of the endo-polysaccharides from the mycelium of Hericium erinaceus (HEP) grown on tofu whey were obtained by the fractional precipitation with gradient concentrations of ethanol (HEP40, HEP60 and HEP80). The chemical and physical characteristics of the three crude polysaccharides were investigated by ...

    journal_title:International journal of biological macromolecules

    pub_type: 杂志文章

    doi:10.1016/j.ijbiomac.2012.09.002

    authors: Zhang Z,Lv G,Pan H,Pandey A,He W,Fan L

    更新日期:2012-12-01 00:00:00