abstract：:By reaction of 1,2-diaminocyclohexane with the 2,3-butanedione monoxime in the presence of ZnCl2, a new Schiff base complex was obtained. This complex was characterized by elemental analyses, FT-IR, 1H NMR, UV-Vis, and conductivity measurements. The reactivity of this complex to human serum albumin (HSA) under simulat...

journal_title：Journal of biomolecular structure & dynamics

authors： Shahraki S,Shiri F,Saeidifar M

更新日期：2018-05-01 00:00:00

abstract：:Silk materials are receiving significant attention as base materials for various functional nanomaterials and nanodevices, due to its exceptionally high mechanical properties, biocompatibility, and degradable characteristics. Although crystalline silk regions are composed of various repetitive motifs with differing am...

journal_title：Journal of biomolecular structure & dynamics

authors： Kim Y,Lee M,Choi H,Baek I,Kim JI,Na S

更新日期：2018-04-01 00:00:00

abstract：:The objective of the present study was to evaluate the effects of propolis, pollen, and caffeic acid phenethyl ester (CAPE) on tyrosine hydroxylase (TH) activity and total RNA levels of Nω-nitro-L-arginine methyl ester (L-NAME) inhibition of nitric oxide synthase in the heart, adrenal medulla, and hypothalamus of hype...

journal_title：Journal of biomolecular structure & dynamics

authors： Ekhteiari Salmas R,Durdagi S,Gulhan MF,Duruyurek M,Abdullah HI,Selamoglu Z

更新日期：2018-02-01 00:00:00

abstract：:Linezolid, one of the reserve antibiotic of oxazolidinone class has wide range of antimicrobial activity. Here we have conducted a fundamental study concerning the dynamics of its interaction with bovine serum albumin (BSA), and the post binding modification of the later by employing different spectroscopic (absorptio...

journal_title：Journal of biomolecular structure & dynamics

authors： Roy A,Seal P,Sikdar J,Banerjee S,Haldar R

更新日期：2018-02-01 00:00:00

abstract：:The AKT isoforms are a group of key kinases that play a critical role in tumorigenesis. These enzymes are overexpressed in different types of cancers, such as breast, colon, prostate, ovarian, and lung. Because of its relevance the AKT isoforms are attractive targets for the design of anticancer molecules. However, it...

journal_title：Journal of biomolecular structure & dynamics

authors： Trejo-Soto PJ,Hernández-Campos A,Romo-Mancillas A,Medina-Franco JL,Castillo R

更新日期：2018-02-01 00:00:00

abstract：:Human major histocompatibility complex class I (MHC I) - or human leukocyte antigen (HLA) - proteins present intracellularly processed peptides to cytotoxic T lymphocytes in the adaptive immune response to pathogens. A high level of polymorphism in human MHC I proteins defines the peptide-binding specificity of thousa...

journal_title：Journal of biomolecular structure & dynamics

authors： Serçinoğlu O,Ozbek P

更新日期：2018-02-01 00:00:00

abstract：:Over 100 variants have been designed and studied, using multiple docking methods such as Autodock Vina, ArgusLab, Molegro Virtual Docker, and Hex-Cuda, to study the effect of alteration in the structure of carbamate-based acetylcholyne esterase (AChE) inhibitors. Sixteen selected systems were then subjected to 14 ns m...

journal_title：Journal of biomolecular structure & dynamics

authors： Mohammadi T,Ghayeb Y

更新日期：2018-01-01 00:00:00

abstract：:P-glycoprotein (P-gp) is a main factor contributing to multidrug resistance. The effect of this transporter protein on limiting the effectiveness of chemotherapy has been shown by various studies. In a previous report, we synthesized some 14-dihydropyridine (DHP) derivatives as inhibitors of human P-gp. In the present...

journal_title：Journal of biomolecular structure & dynamics

authors： Shahraki O,Zargari F,Edraki N,Khoshneviszadeh M,Firuzi O,Miri R

更新日期：2018-01-01 00:00:00

abstract：:The influences of substoichiometric amounts of seven plant extracts in the Fenton reaction-mediated damage to deoxynucleosides, deoxynucleoside monophosphates, deoxynucleoside triphosphates, and supercoiled plasmid DNA were studied to rationalize anticancer properties reported in some of these extracts. Extracts from ...

journal_title：Journal of biomolecular structure & dynamics

authors： Kar I,Chattopadhyaya R

更新日期：2017-11-01 00:00:00

abstract：:The studies on protein-dye interactions are important in biological process and it is regarded as vital step in rational drug design. The interaction of thionine (TH) with human serum albumin (HSA) was analyzed using isothermal titration calorimetry (ITC), spectroscopic, and molecular docking technique. The emission s...

journal_title：Journal of biomolecular structure & dynamics

authors： Manivel P,Paulpandi M,Murugan K,Benelli G,Ilanchelian M

更新日期：2017-11-01 00:00:00

abstract：:The interaction between two proton pump inhibitors viz., omeprazole (OME) and esomeprazole (EPZ) with human serum albumin (HSA) was studied by fluorescence, absorption, circular dichroism (CD), Fourier transform infrared spectroscopy (FT-IR), voltammetry, and molecular modeling approaches. The Stern-Volmer quenching c...

journal_title：Journal of biomolecular structure & dynamics

authors： Pawar SK,Punith R,Naik RS,Seetharamappa J

更新日期：2017-11-01 00:00:00

abstract：:In this work, an attempt has been made to study the interaction of four taiwaniaquinoids with fat mass and obesity-associated protein (FTO) by UV-vis absorption, fluorescence spectroscopy, and molecular docking techniques. The results indicated that taiwaniaquinoids effectively quenched the intrinsic fluorescence of F...

journal_title：Journal of biomolecular structure & dynamics

authors： Ren T,Zhang L,Wang J,Song C,Wang R,Chang J

更新日期：2017-11-01 00:00:00

abstract：:Self-association of α-synuclein (αS) into pathogenic oligomeric species and subsequent formation of highly ordered amyloid fibrils is linked to the Parkinson's disease. So most of the recent studies are now focused on the development of potential therapeutic strategies against this debilitating disease. β-synuclein (β...

journal_title：Journal of biomolecular structure & dynamics

authors： Sanjeev A,Sahu RK,Mattaparthi VSK

更新日期：2017-11-01 00:00:00

abstract：:P2Y12 receptor is an attractive target for the anti-platelet therapies, treating various thrombotic diseases. In this work, a total of 107 6-aminonicotinate-based compounds as potent P2Y12 antagonists were studies by a molecular modeling study combining three-dimensional quantitative structure-activity relationship (3...

journal_title：Journal of biomolecular structure & dynamics

authors： Zhou S,Fang D,Tan S,Lin W,Wu W,Zheng K

更新日期：2017-10-01 00:00:00

abstract：:CgtA is an essential ribosome associated GTPase protein of bacteria. It has three domains, viz., Obg, GTPase, and C-terminal domain. It is a multifunctional protein and it is being considered as a potential drug target against bacterial infections. Despite the importance, CgtA's action mechanisms are not well known wh...

journal_title：Journal of biomolecular structure & dynamics

authors： Chatterjee A,Datta PP

更新日期：2017-09-01 00:00:00

abstract：:P21-activated kinase-1 (PAK1) is an enzyme associated with multiple metabolic networks and different types of cancers. Hence, there is a need to study the global network map of PAK1 to understand its role and regulatory mechanisms by means of its significant molecular interactive partners. This will help to explore it...

journal_title：Journal of biomolecular structure & dynamics

authors： Yellapu NK,Pulaganti M,Pakala SB

更新日期：2017-08-01 00:00:00

abstract：:The conjugation of trypsin (try) and trypsin inhibitor (tryi) with poly(ethylene glycol) (PEG) and methoxypoly(ethylene glycol) anthracene (mPEG-anthracene) was investigated in aqueous solution, using multiple spectroscopic methods, thermodynamic analysis, and molecular modeling. Thermodynamic parameters ΔS, ΔH, and Δ...

journal_title：Journal of biomolecular structure & dynamics

authors： Chanphai P,Agudelo D,Tajmir-Riahi HA

更新日期：2017-08-01 00:00:00

abstract：:The present paper describes design, synthesis, and biological evaluation of a series of some 3-[3-(amino)propoxy]benzenamines as acetylcholinesterase inhibitors using mice as a model and piracetam as a reference drug. The structures of these compounds were confirmed by spectral analysis and compounds were tested for m...

journal_title：Journal of biomolecular structure & dynamics

authors： Malik R,Gupta R,Srivastava S,Choudhary BS,Sharma M

更新日期：2017-08-01 00:00:00

abstract：:Protein folding remains an unsolved problem as main-chain, side-chain, and solvent interactions remain entangled and have been hard to resolve. Polyalanines are promising models to analyze protein folding initiation and propagation structurally as well as energetically. In the present work, the effect of chain-length ...

journal_title：Journal of biomolecular structure & dynamics

authors： Goyal B,Kumar A,Srivastava KR,Durani S

更新日期：2017-07-01 00:00:00

abstract：:A vast research has been conducted to find suitable and safe carriers for vital and pH-sensitive drugs including antibiotics. This article reports the use of easily accessible and abundant purified beta-lactoglobulin (β-LG) protein as the potential carrier of widely used Kanamycin (Kana) and Ciprofloxacin (Cip) antibi...

journal_title：Journal of biomolecular structure & dynamics

authors： Mehraban MH,Odooli S,Yousefi R,Roghanian R,Motovali-Bashi M,Moosavi-Movahedi AA,Ghasemi Y

更新日期：2017-07-01 00:00:00

abstract：:The Sm and Sm-like proteins are widely distributed among bacteria, archaea and eukarya. They participate in many processes related to RNA-processing and regulation of gene expression. While the function of the bacterial Lsm protein Hfq and eukaryotic Sm/Lsm proteins is rather well studied, the role of Lsm proteins in ...

journal_title：Journal of biomolecular structure & dynamics

authors： Nikulin A,Mikhailina A,Lekontseva N,Balobanov V,Nikonova E,Tishchenko S

更新日期：2017-06-01 00:00:00

abstract：:To provide an in-depth insight into the molecular basis of spontaneous tautomerism in DNA and RNA base pairs, a hybrid Monte Carlo (MC)-quantum chemical (QC) methodology is implemented to map two-dimensional potential energy surfaces along the reaction coordinates of solvent-assisted proton transfer processes in guano...

journal_title：Journal of biomolecular structure & dynamics

authors： Markova N,Pejov L,Stoyanova N,Enchev V

更新日期：2017-05-01 00:00:00

abstract：:The functional aspect of several mycobacterium proteins annotated as hypothetical are yet to be discovered. In the present investigation, in silico approaches were used to predict the biological function of some of the unknown Mtb proteins, which were further validated by wet lab experiments. After screening thousands...

journal_title：Journal of biomolecular structure & dynamics

authors： Kumar A,Sharma A,Kaur G,Makkar P,Kaur J

更新日期：2017-05-01 00:00:00

abstract：:The binding of the anilido aminoacridine derivative amsacrine with the heme proteins, hemoglobin, and myoglobin, was characterized by various spectroscopic and calorimetric methods. The binding affinity to hemoglobin was (1.21 ± .05) × 105 M-1, while that to myoglobin was three times higher (3.59 ± .15) × 105 M-1. The...

journal_title：Journal of biomolecular structure & dynamics

authors： Bhowmik D,Suresh Kumar G

更新日期：2017-05-01 00:00:00

abstract：:Epidermal growth factor (EGF) plays important roles in multiple biological processes, such as the regulation of cell growth, proliferation, and differentiation. EGF exerts their pharmacologic effects via receptor-mediated mechanism associated with high affinity to epidermal growth factor receptor (EGFR) on the cell su...

journal_title：Journal of biomolecular structure & dynamics

authors： Mehrabi M,Khodarahmi R,Shahlaei M

更新日期：2017-04-01 00:00:00

abstract：:High-mobility group A1 (HMGA1) is a non-histone chromosomal protein, which is known as 'architectural' transcription factor that facilitates the assembly of 'enhanceosome.' Because of its elevated expression in a number of human malignancies, with barely minimal levels in healthy adults, HMGA1 is considered as potenti...

journal_title：Journal of biomolecular structure & dynamics

authors： Akhter MZ,Rajeswari MR

更新日期：2017-03-01 00:00:00

abstract：:Matriptase is a serine protease associated with a wide variety of human tumors and carcinoma progression. Up to now, many promising anti-cancer drugs have been developed. However, the detailed structure-function relationship between inhibitors and matriptase remains elusive. In this work, molecular dynamics simulation...

journal_title：Journal of biomolecular structure & dynamics

authors： Sun DR,Zheng QC,Zhang HX

更新日期：2017-03-01 00:00:00

abstract：:Hydroxylation of proline or lysine residues in proteins is a common post-translational modification event, and such modifications are found in many physiological and pathological processes. Nonetheless, the exact molecular mechanism of hydroxylation remains under investigation. Because experimental identification of h...

journal_title：Journal of biomolecular structure & dynamics

authors： Jia CZ,He WY,Yao YH

更新日期：2017-03-01 00:00:00

abstract：:Transient interactions between cancer stem cells and components of the tumor microenvironment initiate various signaling pathways crucial for carcinogenesis. Predominant hyaluronan (HA) receptor, CD44 is structurally and functionally one of the most variable cell surface receptors having the potential to generate a di...

journal_title：Journal of biomolecular structure & dynamics

authors： Patel S,Shaikh F,Devaraji V,Radadiya A,Shah K,Shah A,Rawal R

更新日期：2017-02-01 00:00:00

abstract：:Mycobacterium tuberculosis (Mtb), the pathogen of tuberculosis (TB), is one of the most infectious bacteria in the world. The traditional strategy to combat TB involves targeting the pathogen directly; however, the rapid evolution of drug resistance lessens the efficiency of this anti-TB method. Therefore, in recent y...

journal_title：Journal of biomolecular structure & dynamics

authors： Quan Y,Xiong L,Chen J,Zhang HY

更新日期：2017-02-01 00:00:00

abstract：:We report here two new small-size peptides acting as modulators of the β-site APP cleaving enzyme 1 (BACE1) exosite. Ac-YPYFDPL-NH2 and Ac-YPYDIPL-NH2 displayed a moderate but significant inhibitory effect on BACE1. These peptides were obtained from a molecular modeling study. By combining MD simulations with ab initi...

journal_title：Journal of biomolecular structure & dynamics

authors： Gutierrez LJ,Angelina E,Gyebrovszki A,Fülöp L,Peruchena N,Baldoni HA,Penke B,Enriz RD

更新日期：2017-02-01 00:00:00

abstract：:MSCRAMMs (microbial surface components recognizing adhesive matrix molecules) are modular proteins covalently anchored in the bacterial cell wall of many Gram-positive bacteria. The N-terminal region of most MSCRAMMs carries the ligand-binding domains (A region) which specifically target the host extracellular matrix ...

journal_title：Journal of biomolecular structure & dynamics

authors： Jemima Beulin DS,Ponnuraj K

更新日期：2017-02-01 00:00:00

abstract：:EhCPADH is a protein complex involved in the virulence of Entamoeba histolytica, the protozoan responsible for human amebiasis. It is formed by the EhCP112 cysteine protease and the EhADH adhesin. To explore the molecular basis of the complex formation, three-dimensional models were built for both proteins and molecul...

journal_title：Journal of biomolecular structure & dynamics

authors： Montaño S,Orozco E,Correa-Basurto J,Bello M,Chávez-Munguía B,Betanzos A

更新日期：2017-02-01 00:00:00

abstract：:Calcium/calmodulin-dependent protein kinase IV (CaMKIV) is a multifunctional enzyme which belongs to the Ser/Thr kinase family. CaMKIV plays important role in varieties of biological processes such as gene expression regulation, memory consolidation, bone growth, T-cell maturation, sperm motility, regulation of microt...

journal_title：Journal of biomolecular structure & dynamics

authors： Naz H,Shahbaaz M,Haque MA,Bisetty K,Islam A,Ahmad F,Hassan MI

更新日期：2017-02-01 00:00:00

abstract：:Aminoacyl tRNA synthetases are enzymes that specifically attach amino acids to cognate tRNAs for use in the ribosomal stage of translation. For many aminoacyl tRNA synthetases, the required level of amino acid specificity is achieved either by specific hydrolysis of misactivated aminoacyl-adenylate intermediate (pre-t...

journal_title：Journal of biomolecular structure & dynamics

authors： Boyarshin KS,Priss AE,Rayevskiy AV,Ilchenko MM,Dubey IY,Kriklivyi IA,Yaremchuk AD,Tukalo MA

更新日期：2017-02-01 00:00:00

abstract：:In this study, conformational behavior, structural, and vibrational characterization of the carboxy terminal dipeptide of β-endorphin (glycy-l-glutamine, glycyl-glutamine, beta-endorphin30-31), which is an inhibitory neuropeptide synthesized from beta-endorphin1-31 in brain stem regions, has been investigated. The the...

journal_title：Journal of biomolecular structure & dynamics

authors： Kecel-Gunduz S,Celik S,Ozel AE,Akyuz S

更新日期：2017-02-01 00:00:00

abstract：:Solvent properties of aqueous media (dipolarity/polarizability, hydrogen bond donor acidity, and hydrogen bond acceptor basicity) were measured in the coexisting phases of Dextran-PEG aqueous two-phase systems (ATPSs) containing .5 and 2.0 M urea. The differences between the electrostatic and hydrophobic properties of...

journal_title：Journal of biomolecular structure & dynamics

authors： Ferreira LA,Povarova OI,Stepanenko OV,Sulatskaya AI,Madeira PP,Kuznetsova IM,Turoverov KK,Uversky VN,Zaslavsky BY

更新日期：2017-01-01 00:00:00

abstract：:Our earlier study on the nucleosomes containing TBP binding sites (TATA boxes) indicated that generally the same sequence, which harbors the TATA box, encodes simultaneously an alternative rotational setting of the box, so that the TATA element is either exposed (position "minor groove out") or hidden in position "min...

journal_title：Journal of biomolecular structure & dynamics

authors： Trifonov EN

更新日期：2016-12-01 00:00:00

abstract：:Simple molecular docking calculations on quercetin, kojic acid and diethylcarbamatodithoic acid using the software package MOE are shown to be close to the geometries reported in the X-ray crystal structures of the protein co-crystallized with the respective ligands. Furthermore, DFT optimization of the docked conform...

journal_title：Journal of biomolecular structure & dynamics

authors： Malkhasian AY,Howlin BJ

更新日期：2016-11-01 00:00:00

abstract：:Proteins interact with carbohydrates to perform various cellular interactions. Of the many carbohydrate ligands that proteins bind with, mannose constitute an important class, playing important roles in host defense mechanisms. Accurate identification of mannose-interacting residues (MIR) may provide important clues t...

journal_title：Journal of biomolecular structure & dynamics

authors： Pai PP,Mondal S

更新日期：2016-10-01 00:00:00