The effects of pollen, propolis, and caffeic acid phenethyl ester on tyrosine hydroxylase activity and total RNA levels in hypertensive rats caused by nitric oxide synthase inhibition: experimental, docking and molecular dynamic studies.


: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 hypertensive male Sprague dawley rats. The TH activity in the adrenal medulla, heart, and hypothalamus of the rats was significantly increased in the L-NAME group vs. control (p < 0.05). Treatment with L-NAME led to a significant increase in blood pressure (BP) in the L-NAME group compared to control (p < 0.05). These data suggest that propolis, pollen, and CAPE may mediate diminished TH activity in the heart, adrenal medulla, and hypothalamus in hypertensive rats. The decreased TH activity may be due to the modulation and synthesis of catecholamines and BP effects. In addition, the binding mechanism of CAPE within the catalytic domain of TH was investigated by means of molecular modeling approaches. These data suggest that the amino acid residues, Glu429 and Ser354 of TH may play a pivotal role in the stabilization of CAPE within the active site as evaluated by molecular dynamics (MD) simulations. Gibbs binding free energy (ΔGbinding) of CAPE in complex with TH was also determined by post-processing MD analysis approaches (i.e. Poisson-Boltzmann Surface Area (MM-PBSA) method).


J Biomol Struct Dyn


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




Has Abstract


2018-02-01 00:00:00












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    abstract::Methylation of DNA occurs most readily at N(3), N(7), and O(6) of purine bases and N(3) and O(2) of pyrimidines. Methylated bases are continuously formed through endogenous and exogenous mechanisms. The results of a theoretical ab initio study on the methylation of G:C base pair components are reported. The geometries...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章


    authors: Forde G,Flood A,Salter L,Hill G,Gorb L,Leszczynski J

    更新日期:2003-06-01 00:00:00

  • Enhanced sampling of molecular dynamics simulation of peptides and proteins by double coupling to thermal bath.

    abstract::Low sampling efficiency in conformational space is the well-known problem for conventional molecular dynamics. It greatly increases the difficulty for molecules to find the transition path to native state, and costs amount of CPU time. To accelerate the sampling, in this paper, we re-couple the critical degrees of fre...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章


    authors: Chen C,Huang Y,Xiao Y

    更新日期:2013-01-01 00:00:00

  • The DMRT gene family in amphioxus.

    abstract::Doublesex and Mab-3-related transcription factor (DMRT) gene family is widely known for its involvement in sex determination and/or differentiation among different phyla. In this study, we identify eight DMRT genes in the cephalochordate amphioxus, a protochordate holding a key phylogenetic position. The eight DMRTs c...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章


    authors: Wang F,Yu Y,Ji D,Li H

    更新日期:2012-01-01 00:00:00

  • Density functional geometry optimization and energy calculations of calcium(II)-triphosphate complexes. Polyphosphates as possible dissolving agents for calcium pyrophosphate dihydrate crystals in chondrocalcinosis disease.

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    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章


    authors: Cini R,Chindamo D,Catenaccio M,Lorenzini S,Marcolongo R

    更新日期:2000-08-01 00:00:00

  • Virtual screening to identify novel potential inhibitors for Glutamine synthetase of Mycobacterium tuberculosis.

    abstract::Glutamine synthetase (GS) of Mycobacterium tuberculosis (Mtb) is an essential enzyme which is involved in nitrogen metabolism and cell wall synthesis. It is involved in the inhibition of phagosome-lysosome fusion by preventing acidification. Targeting GS can be helpful to control the infection of Mtb. In order to iden...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章


    authors: Kumari M,Subbarao N

    更新日期:2020-10-01 00:00:00

  • Possible involvement of the RNAi pathway in trinucleotide repeat expansion diseases.

    abstract::A new molecular mechanism of trinucleotide expansion diseases is suggested. The mechanism involves the formation of double-helical RNA hairpins by transcripts carrying (CNG)(n) sequences, which are processed via the RNAi pathway with subsequent RNA silencing of genes containing (CNG)(n) sequences. Depletion of protein...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章


    authors: Malinina L

    更新日期:2005-12-01 00:00:00

  • Identification of protein-protein binding sites by incorporating the physicochemical properties and stationary wavelet transforms into pseudo amino acid composition.

    abstract::With the explosive growth of protein sequences entering into protein data banks in the post-genomic era, it is highly demanded to develop automated methods for rapidly and effectively identifying the protein-protein binding sites (PPBSs) based on the sequence information alone. To address this problem, we proposed a p...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章


    authors: Jia J,Liu Z,Xiao X,Liu B,Chou KC

    更新日期:2016-09-01 00:00:00

  • Biomolecular study and conjugation of two para-aminobenzoic acid derivatives with serum proteins: drug binding efficacy and protein structural analysis.

    abstract::Two aminobenzoic acid derivatives DAB-0 and DAB-1 showed distinct biological properties on murine bladder cancer (BCa) cell line MB49-I. In contrast to DAB-1, DAB-0 does not possess any anti-inflammatory activity and is less toxic. Furthermore, DAB-0 does not interfere with INFγ-induced STAT1 activation and TNFα-induc...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章


    authors: Chanphai P,Cloutier F,Oufqir Y,Leclerc MF,Eiján AM,Reyes-Moreno C,Bérubé G,Tajmir-Riahi HA

    更新日期:2021-01-01 00:00:00

  • Model for the porphyrin-DNA binding site: ENDOR investigations of Cu-porphyrins binding to DNA.

    abstract::Proton ENDOR has been observed from frozen solutions (ca. 38K degrees) of copper meso-(4-N-tetra-methylpyridyl)porphyrin (CuTMpyP(4)) complexed with Salmon sperm DNA in water and D2O. Lines from exchangeable protons of the DNA bases have been observed in these ENDOR spectra. Analyses of these ENDOR data show that the ...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章


    authors: Greiner SP,Kreilick RW,Marzilli LG

    更新日期:1992-04-01 00:00:00

  • Molecular modeling of the additional inhibitor site located in secretory phospholipase A(2).

    abstract::Phospholipase A(2) belongs to a super family of enzymes that is massively over expressed in a variety of severe inflammatory diseases, which degrades membrane phospholipids. It has also been reported that this activity leads to loss of tissue, organ integrity and function. This enzyme is an important target for anti-i...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章


    authors: Ompraba G,Velmurugan D,Louis PA,Rafi ZA

    更新日期:2010-02-01 00:00:00

  • Structural insight into HIV-1 reverse transcription initiation in MAL-like templates (CRF01_AE, subtype G and CRF02_AG).

    abstract::Based on the known structural model for reverse transcription initiation complex of the human immunodeficiency virus type 1 (HIV-1) MAL isolate, we attempted to predict a structural behavior of MAL-like templates (CRF01_AE, subtype G and CRF02_AG) within the initiation complex by in silico experiments. Switches from t...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章


    authors: Kolomiets IN,Zarudnaya MI,Potyahaylo AL,Hovorun DM

    更新日期:2015-01-01 00:00:00

  • Theoretical investigation of the molecular structure of the pi kappa DNA base pair.

    abstract::The structure of the nonclassical pi kappa base pair (7-methyl-oxoformycin B. . .2,4-diaminopyrimidine) was studied at the ab initio Hartree-Fock (HF) and MP2 levels using the 6-31G* and 6-31G** basis sets. The pi kappa base pair is bound by three parallel hydrogen bonds with the donor-acceptor-donor recognition patte...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章


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    更新日期:1995-04-01 00:00:00

  • The role of primary sequence in helical control compared across short α- and β(3)-peptides.

    abstract::α-helices are the most common form of secondary structure found in proteins. In order to study controlled protein folding, as well as manipulate the interface of helical peptides with targets in protein-protein interactions, many techniques have been developed to induce and stabilize α-helical structure in short synth...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章


    authors: Guarracino DA,Alabanza AM,Robertson CT,Sanghvi SS

    更新日期:2015-01-01 00:00:00

  • Allowance for spatial dispersion of dielectric permittivity in polyelectrolyte model of DNA.

    abstract::In order to allow for real dielectric properties of a solvent in calculating of electrostatic characteristics of strongly charged polyions such as DNA in salt solution we consider a simple model of linear dielectric response of a medium. The interactions between charged particles are treated in the framework of self-c...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章


    authors: Lukashin AV,Beglov DB,Frank-Kamenetskii MD

    更新日期:1991-12-01 00:00:00

  • A simplified multidimensional search used for crystal structure solution of pCpGpCpGpCpG with two duplexes pre asymmetric unit.

    abstract::A simplified multidimensional search was applied to determine the structure of deoxyhexamer CGCGCG in the crystal form belonging to the space group C222(1) (a = 45.6 A, b = 37.3 A, c = 70.3 A). This crystal form contains two Z-DNA duplexes per asymmetric unit in a similar orientation. The search consists of several ma...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章


    authors: Strokopytov BV,Malinina LV

    更新日期:1994-04-01 00:00:00

  • Structural requirements of double and single stranded DNA substrates and inhibitors, including a photoaffinity label, of Fpg protein from Escherichia coli.

    abstract::Fpg protein (formamidopyrimidine or 8-oxoguanine DNA glycosylase) from E. coli catalyzes excision of several damaged purine bases, including 8-oxoguanine and 2,6-diamino-4-hydroxy-5-N-methylformamidopyrimidine from DNA. In this study the interaction of E. coli Fpg with various specific and nonspecific oligodeoxynucleo...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章


    authors: Ishchenko AA,Koval VV,Fedorova OS,Douglas KT,Nevinsky GA

    更新日期:1999-10-01 00:00:00

  • What is paradoxical about Levinthal paradox?

    abstract::We would be tempted to state that there has never been a Levinthal paradox. Indeed, Levinthal raised an interesting problem about protein folding, as he realized that proteins have no time to explore exhaustively their conformational space on the way to their native structure. He did not seem to find this paradoxical ...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章


    authors: Rooman M,Dehouck Y,Kwasigroch JM,Biot C,Gilis D

    更新日期:2002-12-01 00:00:00

  • New wrinkles on polynucleotide duplexes.

    abstract::Most fibrous polynucleotides of general sequence exhibit secondary structures that are described adequately by regular helices with a repeated motif of only one nucleotide. Such helices exploit the fact that A:T, T:A, G:C, and C:G pairs are essentially isomorphous and have dyadically-related glycosylic bonds. Polynucl...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章


    authors: Arnott S,Chandrasekaran R,Banerjee AK,He R,Walker JK

    更新日期:1983-10-01 00:00:00

  • Conformational studies of nucleic acids: IV. The conformational energetics of oligonucleotides: d(ApApApA) and ApApApA.

    abstract::Utilizing a new method for modeling furanose pseudorotation (D. A. Pearlman and S.-H. Kim, J. Biomol. Struct. Dyn. 3, 85 (1985)) and the empirical multiple correlations between nucleic acid torsion angles we derived in the previous report (D. A. Pearlman and S.-H. Kim, previous paper in this issue), we have made an en...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章


    authors: Pearlman DA,Kim SH

    更新日期:1986-08-01 00:00:00

  • Perturbations in the catecholamine metabolism and protective effect of "3-(3, 4-dimethoxy phenyl)-1-4(methoxy phenyl) prop-2-en-1-one" during ketamine-induced schizophrenia: an in vivo and in silico studies.

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    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章


    authors: Venkataramaiah C,Lakshmi Priya B,Rajendra W

    更新日期:2020-05-18 00:00:00

  • An unexpected major groove binding of netropsin and distamycin A to tRNA(phe).

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    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章


    authors: Rubin J,Sundaralingam M

    更新日期:1984-08-01 00:00:00

  • An empirical potential study of the interaction of L-lysine-L-alanine-L-alanine tripeptide with four models of B-DNA with different compositions.

    abstract::The empirical potential including the intra- and intermolecular energy terms was used to study the interaction of L-Lysine-L-Alanine-L-Alanine Tripeptide with four models of B-DNA with different compositions. On the basis of a detailed search of the respective potential energy surface, it was found that the peptide is...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章


    authors: Vondrásek J,Sponar J,Hobza P

    更新日期:1994-02-01 00:00:00

  • Comparison of complex DNA mixtures with generic oligonucleotide microchips.

    abstract::The reproducibility of melting curves for repeated hybridizations of target DNA with generic oligonucleotide microchips is shown experimentally to depend on the character of matching between fragments of target DNA and immobilized oligonucleotides. The reproducibility of melting curves is higher for the perfect match ...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章


    authors: Lebed JB,Chechetkin VR,Turygin AY,Shick VV,Mirzabekov AD

    更新日期:2001-06-01 00:00:00

  • Energy minimization for tertiary structure prediction of homologous proteins: alpha 1-purothionin and viscotoxin A3 models from crambin.

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    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章


    authors: Whitlow M,Teeter MM

    更新日期:1985-02-01 00:00:00

  • Design of sequence-specific DNA binding ligands that use a two-stranded peptide motif for DNA sequence recognition.

    abstract::The design and DNA binding activity of beta-structure-forming peptides and netropsin-peptide conjugates are reported. It is found that a pair of peptides-S,S'-bis(Lys-Gly-Val-Cys-Val-NH-NH-Dns)-bridged by an S-S bond binds at least 10 times more strongly to poly(dG).poly(dC) than to poly(dA).poly(dT). This peptide can...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章


    authors: Nikolaev VA,Grokhovsky SL,Surovaya AN,Leinsoo TA,Sidorova NYu,Zasedatelev AS,Zhuze AL,Strahan GA,Shafer RH,Gursky GV

    更新日期:1996-08-01 00:00:00

  • Novel quinazolin-sulfonamid derivatives: synthesis, characterization, biological evaluation, and molecular docking studies.

    abstract::In the design of novel drugs, the formation of hybrid molecules via the combination of several pharmacophores can give rise to compounds with interesting biochemical profiles. A series of novel quinazolin-sulfonamid derivatives (9a-m) were synthesized, characterized and evaluated for their in vitro antidiabetic, antic...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章


    authors: Sepehri N,Mohammadi-Khanaposhtani M,Asemanipoor N,Hosseini S,Biglar M,Larijani B,Mahdavi M,Hamedifar H,Taslimi P,Sadeghian N,Norizadehtazehkand M,Gulcin I

    更新日期:2020-11-23 00:00:00

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    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章


    authors: Aramesh-Boroujeni Z,Aramesh N,Jahani S,Khorasani-Motlagh M,Kerman K,Noroozifar M

    更新日期:2020-07-16 00:00:00

  • Resolution of parallel and antiparallel oligonucleotide triple helices formation and melting processes by multivariate curve resolution.

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    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章


    authors: Jaumot J,Aviña A,Eritja R,Tauler R,Gargallo R

    更新日期:2003-10-01 00:00:00

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    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章


    authors: Naqvi AAT,Jairajpuri DS,Noman OMA,Hussain A,Islam A,Ahmad F,Alajmi MF,Hassan MI

    更新日期:2020-08-01 00:00:00

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    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章


    authors: Veluraja K,Suresh MX,Christlet TH,Rafi ZA

    更新日期:2001-08-01 00:00:00