Deciphering the binding mode and mechanistic insights of pentadecylidenemalonate (1b) as activator of histone acetyltransferase PCAF.

abstract：:Room temperature Raman and infrared (IR) spectra of crystalline adenosine at pressures between 1 atm and 10 GPa are reported. Vibrational modes were identified through assignments in the literature. Many modes were found to increase in frequency with pressure; however, some irregularities were observed. Discontinuitie...

journal_title：Journal of biomolecular structure & dynamics

authors： Martin KC,Pinnick DA,Lee SA,Anderson A,Smith W,Griffey RH,Mohan V

更新日期：1999-06-01 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：:The conformational space available to GnRH and lGnRH-III was compared using 5.2 ns constant temperature and pressure molecular dynamics simulations with explicit TIP3P solvation and the AMBER v. 5.0 force field. Cluster analysis of both trajectories resulted in two groups of conformations. Results of free energy calcu...

journal_title：Journal of biomolecular structure & dynamics

authors： Watts CR,Mezei M,Murphy RF,Lovas S

更新日期：2001-04-01 00:00:00

abstract：:The development of SrtA inhibitors targeting the biothreat organism namely Bacillus anthracis was achieved by the combined approach of pharmacophore modeling, binding interactions, electron transferring capacity, ADME, and Molecular dynamics studies. In this study, experimentally reported Ba-SrtA inhibitors (pyridazin...

journal_title：Journal of biomolecular structure & dynamics

authors： Selvaraj C,Singh SK

更新日期：2014-01-01 00:00:00

abstract：:The molecular electrostatic potential (MEP) and the molecular electrostatic field (MEF) are associated with significantly different patterns of distribution in the nucleic acids and their constituents. In particular, a) while the values of the minimal potentials at the reactive sites of the bases or at the phosphates ...

journal_title：Journal of biomolecular structure & dynamics

authors： Pullman B

更新日期：1983-12-01 00:00:00

abstract：:Communicated by Ramaswamy H. Sarma. ...

journal_title：Journal of biomolecular structure & dynamics

authors： Gonçalves RL,Leite TCR,Dias BP,Caetano CCDS,de Souza ACG,Batista UDS,Barbosa CC,Reyes-Sandoval A,Coelho LFL,Silva BM

更新日期：2020-11-06 00:00:00

abstract：:Osmium tetroxide complexes with nitrogen ligands (Os,L) have been widely used as probes of the DNA structure. A monoclonal antibody OsBP7H8 against DNA adducts with Os,L was produced in mice. OsBP7H8 does not bind to proteins or total yeast RNA modified with Os,2,2'-bipyridine (bipy) nor to the unmodified nucleic acid...

journal_title：Journal of biomolecular structure & dynamics

authors： Bůzek J,Kuderová A,Pexa T,Stanková V,Lauerová L,Palecek E

更新日期：1999-08-01 00:00:00

abstract：:The NIa protease of Potyviridae is the major viral protease that processes potyviral polyproteins. The NIa protease coding region of Cardamom mosaic virus (CdMV) is amplified from the viral cDNA, cloned and expressed in Escherichia coli. NIa protease forms inclusion bodies in E.coli. The inclusion bodies are solubiliz...

journal_title：Journal of biomolecular structure & dynamics

authors： Jebasingh T,Pandaranayaka EP,Mahalakshmi A,Kasin Yadunandam A,Krishnaswamy S,Usha R

更新日期：2013-01-01 00:00:00

abstract：:Supercoiling causes global twist of DNA structure and the supercoiled state has wide influence on conformational transition. A statistical mechanical approach was made for prediction of the transition probability to non-B DNA structures under torsional stress. A conditional partition function was defined as the sum ov...

journal_title：Journal of biomolecular structure & dynamics

authors： Katsura S,Makishima F,Nishimura H

更新日期：1993-02-01 00:00:00

abstract：:The crystal-state preferred conformation of the terminally blocked hepta- and octapeptides with the general formula -(Aib)n L-Leu-(Aib)2- (n = 4 and 5, respectively), determined by X-ray diffraction, was found to be a right-handed 3(10)-helix stabilized by five and six consecutive intramolecular NH...O = C H-bonds of ...

journal_title：Journal of biomolecular structure & dynamics

authors： Bavoso A,Benedetti E,Di Blasio B,Pavone V,Pedone C,Toniolo C,Bonora GM,Formaggio F,Crisman M

更新日期：1988-02-01 00:00:00

abstract：:The infrared absorption and 1H nuclear magnetic resonance analyses of chloroform solutions of the terminally-blocked segment corresponding to the 2-9 sequence of emerimicins III and IV, -(Aib)3-L-Val-Gly-L-Leu-(Aib)2-, are consistent with the presence of a 3(10)-helical structure of high thermal stability. The crystal...

journal_title：Journal of biomolecular structure & dynamics

authors： Toniolo C,Bonora GM,Bavoso A,Benedetti E,di Blasio B,Pavone V,Pedone C

更新日期：1985-12-01 00:00:00

abstract：:Plasma membrane of each micro-organism has a unique set of lipid composition as a consequence of the environmental adaptation or a response to exposure to antimicrobial peptides (AMPs) as antibiotic agents. Understanding the relationship between lipid composition and action of antimicrobial peptides or considering how...

journal_title：Journal of biomolecular structure & dynamics

authors： Rahmanpour A,Ghahremanpour MM,Mehrnejad F,Moghaddam ME

更新日期：2013-12-01 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 drug design and discovery of lipid modulators is very demanding as no new molecule has entered into the market in the last 35 years. Cholesteryl ester transfer protein (CETP) is a promising target as lipid modulators. Inhibition of the CETP enzyme reduces the risk of cardiovascular events. The first CETP inhibitor...

journal_title：Journal of biomolecular structure & dynamics

authors： Amin SA,Adhikari N,Gayen S,Jha T

更新日期：2019-10-01 00:00:00

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

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

更新日期：2016-09-01 00:00:00

abstract：:Raman spectroscopy has been used to study the eigenvectors and eigenvalues of the vibrational modes of crystalline cytidine at 295 K and high pressures by evaluating the logarithmic derivative of the vibrational frequency ω with respect to pressure P: [Formula: see text]. Crystalline samples of molecular materials hav...

journal_title：Journal of biomolecular structure & dynamics

authors： Lee SA,Pinnick DA,Anderson A

更新日期：2015-01-01 00:00:00

abstract：:It has been shown that the frequency versus size distribution of A and T overlapping and non-overlapping homopolymer tracts of N > 5 in D. discoideum gene flanking and intron regions are significantly greater than in coding regions(1). In the present report, we demonstrate, that a spatial periodicity exists in long A ...

journal_title：Journal of biomolecular structure & dynamics

authors： Marx KA,Hess ST,Blake RD

更新日期：1994-08-01 00:00:00

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

authors： Kumari M,Subbarao N

更新日期：2020-10-01 00:00:00

abstract：:Over the last few years, some novel researches in the field of medical science made a tendency to have a therapy without any complications or side-effects of the disease with the aid of prognosis about the behaviors of the substructure living biological cell. Regarding this issue, nonlinear frequency characteristics o...

journal_title：Journal of biomolecular structure & dynamics

authors： Najaafi N,Jamali M,Habibi M,Sadeghi S,Jung DW,Nabipour N

更新日期：2020-04-17 00:00:00

abstract：:Two novel, neutral and water soluble Pd(II) complexes of formula [Pd(Gly)(Ala)] (1) and [Pd(Gly)(Val)] (2) (Gly, Ala, and Val are anionic forms of glycine, alanine, and valine amino acids, respectively) have been synthesized and characterized by FT-IR, UV-Vis, 1H-NMR, elemental analysis, and molar conductivity measure...

journal_title：Journal of biomolecular structure & dynamics

authors： Mansouri-Torshizi H,Zareian-Jahromi S,Abdi K,Saeidifar M

更新日期：2019-08-01 00:00:00

abstract：:Amyotrophic lateral sclerosis (ALS), a progressive motor-neurone disease, affects individuals usually aged between 50 and 70 years. C21orf2, recently identified as the new ALS susceptibility gene, harbours rare missense mutations that cause this fatal disease. We used bioinformatics and molecular modelling approaches ...

journal_title：Journal of biomolecular structure & dynamics

authors： Iyer S,Acharya KR,Subramanian V

更新日期：2019-02-01 00:00:00

abstract：:Frequently discussed analogy between genetic and human texts is explored by comparison of alternation of polar and non-polar amino-acid residues in proteins and alternation of consonants and vowels in human texts. In human languages, the usage of possible combinations of consonants and vowels is influenced by pronounc...

journal_title：Journal of biomolecular structure & dynamics

authors： Zemková M,Trifonov EN,Zahradník D

更新日期：2014-01-01 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：:Mycobacterium tuberculosis remains one of the most successful bacterial pathogens worldwide. The development of drug-resistant strains and the ability of the bacteria to persist in a latent form in the host are major problems for tuberculosis (TB) control. Glyoxylate shunt is a metabolic bypass of the Krebs cycle and ...

journal_title：Journal of biomolecular structure & dynamics

authors： Shukla R,Shukla H,Tripathi T

更新日期：2020-04-30 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：:The potassium channel Kv1.3 is an important pharmacological target and the Kaliotoxin-type toxins (α-KTX-3 family) are its specific blockers. Here, we study the binding process of two kinds of Kaliotoxin-type toxins:BmKTX and its mutant (BmKTX-D33H) toward to Kv1.3 channel using MD simulation and umbrella sampling sim...

journal_title：Journal of biomolecular structure & dynamics

authors： Zheng Q,Na R,Yang L,Yu H,Zhao X,Huang X

更新日期：2020-05-06 00:00:00

abstract：:Computations on the energy profiles for Na+ in the gramicidin A (GA) channel have been extended by introducing the effect, previously neglected, of the amino acid side chains of GA, fixed in their most stable conformations. The calculations have been performed in two approximations: 1) with the ethanolamine tail fixed...

journal_title：Journal of biomolecular structure & dynamics

authors： Etchebest C,Pullman A

更新日期：1985-02-01 00:00:00

abstract：:Sirtuin 2 is a key enzyme in gene expression regulation that is often associated with tumor proliferation control and therefore is a relevant anticancer drug target. Anilinobenzamide derivatives have been discussed as selective sirtuin 2 inhibitors and can be developed further. In the present study, hologram and three...

journal_title：Journal of biomolecular structure & dynamics

authors： Ferreira GM,Magalhães JG,Maltarollo VG,Kronenberger T,Ganesan A,Emery FDS,Trossini GHG

更新日期：2020-02-01 00:00:00

abstract：:Pebrine is a microsporidian disease caused by Nosema bombycis in Bombyx mori (silk worm) which results in brown/black spots. The affected larvae either spin cocoons which are flimsy with low silk content or not spin a cocoon. It has been hypothesised that Serine Protease Inhibitor 106 (SPN106) is responsible for evasi...

journal_title：Journal of biomolecular structure & dynamics

authors： U M S,Karunakar P,Krishnamurthy V

更新日期：2020-10-01 00:00:00

abstract：:The interactions of the drugs 2,7-bis[(diethylamino)-ethoxy]-fluoren-9-one dihydrochloride (Tilorone), 2,7-bis[(dipropylamino)-acetamido]-fluoren-9-one dihydrochloride (FA-2), 2'-(4-hydroxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bi-1H-benzimidazole trihydrochloride (Hoechst 33258), and hematoporphyrin IX derivative (H...

journal_title：Journal of biomolecular structure & dynamics

authors： Bischoff G,Bischoff R,Birch-Hirschfeld E,Gromann U,Lindau S,Meister WV,de A Bambirra S,Bohley C,Hoffmann S

更新日期：1998-10-01 00:00:00