Interaction of flavonols with human serum albumin: a biophysical study showing structure-activity relationship and enhancement when coated on silver nanoparticles.

abstract：:SARS-CoV-2 cause fatal infection in 213 countries accounting for the death of millions of people globally. In the present study, phytochemicals from spices were assessed for their ability to interact with SARS-CoV-2 MPro. Structure based virtual screening was performed with 146 phytochemicals from spices using Autodoc...

journal_title：Journal of biomolecular structure & dynamics

authors： Rajendran M,Roy S,Ravichandran K,Mishra B,Gupta DK,Nagarajan S,Arul Selvaraj RC,Provaznik I

更新日期：2020-11-17 00:00:00

abstract：:The study is focused on the synthesis of a novel complex of ibuprofen and Platinum(II). The formation of the product was characterized through analytical tools including Fourier-transform infrared spectroscopy, proton nuclear magnetic resonance, ultraviolet-visible spectroscopy, mass spectrometry as well as density fu...

journal_title：Journal of biomolecular structure & dynamics

authors： Shiri F,Hadidi S,Rahimi-Nasrabadi M,Ahmadi F,Ganjali MR,Ehrlich H

更新日期：2020-03-01 00:00:00

abstract：:K562 cells are erythroleukemic cells derived from a chronic myeloid leukemia patient in blast crisis. Comparison of the genome from K562 cells and normal human genome has been very useful strategy, in uncovering eight genes, implicated in acute myeloid leukemia (AML). These genes carry mutations in K562 genome and the...

journal_title：Journal of biomolecular structure & dynamics

authors： Ghosh D,Saha C,Hossain M,Dey SK,Kumar GS

更新日期：2013-03-01 00:00:00

abstract：:A theoretical study is presented of the energetic and structural properties of covalent adducts of benzo[a]pyrene and a DNA fragment. Energy optimisation is performed with the use of minimiser with constraints and an advanced semiempirical energy formula. Three types of adducts are studied: an external complex with th...

journal_title：Journal of biomolecular structure & dynamics

authors： Zakrzewska K,Pullman B

更新日期：1987-04-01 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：:Drug resistant mutations have severely restricted the success of HIV therapy. These mutations frequently involve the aspartic protease encoded by the virus. Knowledge of the molecular mechanisms underlying the conformational changes of HIV-1 protease mutants may be useful in developing more effective and longer lastin...

journal_title：Journal of biomolecular structure & dynamics

authors： Purohit R,Rajendran V,Sethumadhavan R

更新日期：2011-08-01 00:00:00

abstract：:The specific interaction between lambda phage Cro repressor and the DNA fragment bearing the consensus sequence of operators has been studied using nuclear magnetic resonance (NMR). Using both 15N- and 13C/15N- labeled lambda-Cro in complex with unlabeled DNA, chemical shift assignments of the lambda-Cro-DNA complex w...

journal_title：Journal of biomolecular structure & dynamics

authors： Tochio H,Kojima C,Matsuo H,Yamazaki T,Kyogoku Y

更新日期：1999-04-01 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：:Previous work has shown that edaravone inhibits fibrillogenesis of amyloid-β protein (Aβ). However, the detailed mechanism by which edaravone inhibits the conformational transition of the Aβ42 monomer is not known at the molecular level. Here, explicit-solvent molecular dynamics (MD) simulations were coupled with mole...

journal_title：Journal of biomolecular structure & dynamics

authors： Liu F,Ma Z,Sang J,Lu F

更新日期：2020-05-01 00:00:00

abstract：:Traditionally biased usage of synonymous codons renders selective advantage to proteins expressed at high levels with a few exceptions like in Escherichia coli. Proteome-wide characteristics indicative of trends in highly expressed proteins of E. coli is analyzed in this communication. Implications for the nature of i...

journal_title：Journal of biomolecular structure & dynamics

authors： Kahali B,Ghosh TC

更新日期：2013-01-01 00:00:00

abstract：:Tropomyosin receptor kinase A (Trk A) is a receptor tyrosine kinase activated by nerve growth factor (NGF). TrkA plays an important role in pain sensation, which leads to significant interest in the development of small molecule inhibitors of TrkA. However, TrkA and the other two highly homologous isoforms, TrkB and T...

journal_title：Journal of biomolecular structure & dynamics

authors： Wu X,Li Q,Wan S,Zhang J

更新日期：2021-01-01 00:00:00

abstract：:The secondary structure of a bradykinin B(1)receptor antagonist B-10324 (F5C-Lys-(1)- Lys(0)-Arg(1)-Pro(2)- Hyp(3)-Gly(4)-CpG(5)- Ser(6)-DTic(7)-CpG(8)) was determined by NMR at 800MHz. The conformational data are compared with those obtained previously for two bradykinin B(1) receptor antagonists, namely B-9858 (Lys-...

journal_title：Journal of biomolecular structure & dynamics

authors： Miskolzie M,Gera L,Stewart JM,Kotovych G

更新日期：2002-02-01 00:00:00

abstract：:It is generally believed that base-pair stacking interaction in DNA double helix is one of the strongest interactions that governs sequence directed structural variability. However, X-ray crystal structures of some base-paired doublet sequences have been seen to adopt different structures when flanked by different bas...

journal_title：Journal of biomolecular structure & dynamics

authors： Bandyopadhyay D,Bhattacharyya D

更新日期：2000-08-01 00:00:00

abstract：:The nucleoprotein (NP) binds the viral RNA genome as oligomers assembled with the polymerase in a ribonucleoprotein complex required for transcription and replication of influenza A virus. Novel antiviral candidates targeting the nucleoprotein either induced higher order oligomers or reduced NP oligomerization by targ...

journal_title：Journal of biomolecular structure & dynamics

authors： Tarus B,Bertrand H,Zedda G,Di Primo C,Quideau S,Slama-Schwok A

更新日期：2015-09-01 00:00:00

abstract：:Histone deacetylase 8 (HDAC8) has emerged as an important therapeutic target due to its involvement in various cancerous and neurodegenerative disease states. Since pan HDAC inhibition has been linked to various side effects, the need of the hour is to develop inhibitors truly selective for one isoform. This work atte...

journal_title：Journal of biomolecular structure & dynamics

authors： Kashyap K,Kakkar R

更新日期：2020-01-01 00:00:00

abstract：:An ab initio quantum-chemical study of stacked and hydrogen-bonded protonated cytosine dimer has been carried out. The calculations were made using the second-order Moller-Plesset perturbational method (MP2) with a medium-sized polarized set of atomic orbitals. H-bonded as well as stacked protonated base pairs are mor...

journal_title：Journal of biomolecular structure & dynamics

authors： Sponer J,Leszczynski J,Vetterl V,Hobza P

更新日期：1996-02-01 00:00:00

abstract：:Abstract Using high frequency antiphase NMR spectroscopy and computer simulations of the antiphase spectra, we studied the equlibria in the sugar conformations in the DNA duplex 11-mer containing the AAA tract surrounded by cytosines. We demonstrate that at the 3'-end of the A-tract, the sugar switches from the comm...

journal_title：Journal of biomolecular structure & dynamics

authors： Kamath S,Sarma MH,Zhurkin VB,Turner CJ,Sarma RH

更新日期：2000-01-01 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 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：:The binding of quinolones, nalidixic acid (Nal), oxolinic acid (Oxo) with double stranded polynucleotides was undertaken by using UV-melting, UV-Vis absorption, fluorescence and CD spectroscopic techniques. The binding of Nal or Oxo to the polynucleotides under low-salt buffer conditions were determined for poly (dA)....

journal_title：Journal of biomolecular structure & dynamics

authors： Jain A,Rajeswari MR

更新日期：2002-10-01 00:00:00

abstract：:Inosine 5' monophosphate dehydrogenase (IMPDH II) is a key enzyme involved in the de novo biosynthesis pathway of purine nucleotides and is also considered to be an excellent target for cancer inhibitor design. The conserve R 322 residue (in human) is thought to play some role in the recognition of inhibitor and cofac...

journal_title：Journal of biomolecular structure & dynamics

authors： Bairagya HR,Mukhopadhyay BP,Sekar K

更新日期：2009-10-01 00:00:00

abstract：:A novel ternary copper(II) complexes, - [Cu(py-phen)(asn)(NO3)(H2O)] (1) and [Cu(py-phen)(trp)(H2O)]NO3 (2)- (py-phen: pyrazino[2,3-f][1,10]phenanthroline, asn: asparagine, trp: tryptophan), have been synthesized and characterized by CHN analysis, ESI-MS, FTIR and single-crystal X-ray diffraction techniques. Interacti...

journal_title：Journal of biomolecular structure & dynamics

authors： İnci D,Aydın R,Vatan Ö,Zorlu Y

更新日期：2020-08-18 00:00:00

abstract：:A useful property of DMSO solvent has been exploited to reveal a new catalytic route for cytidine amino proton exchange, relevant to exchange in the macromolecular state, but hidden in aqueous solution. Additional exchange mechanisms in aqueous monomeric cytidine (and adenosine) are obscured by the formation of a fast...

journal_title：Journal of biomolecular structure & dynamics

authors： McConnell B

更新日期：1986-12-01 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

abstract：:The energetics of the B-Z transition of two different types of cloned alternating purine/pyrimidine DNA sequences have been analysed by a two dimensional electrophoretic technique. Since the transition between right handed and left handed forms of these polymers is detected by alterations of electrophoretic mobilities...

journal_title：Journal of biomolecular structure & dynamics

authors： Haniford DB,Pulleyblank DE

更新日期：1983-12-01 00:00:00

abstract：:Human male germ cell-associated kinase (hMAK) is an androgen-inducible gene in prostate epithelial cells, and it acts as a coactivator of androgen receptor signaling in prostate cancer. The 3D structure of the hMAK kinase was modeled based on the crystal structure of CDK2 kinase using comparative modeling methods, and...

journal_title：Journal of biomolecular structure & dynamics

authors： Tanneeru K,Balla AR,Guruprasad L

更新日期：2015-01-01 00:00:00

abstract：:Matrix Metalloproteinase (MMP)--13 or Collagenase--3 plays a significant role in the formation and remodeling of bone, tumor invasion and causes osteoarthritis. Water molecular dynamic studies of the five (1XUC, 1XUD, 1XUR, 456C, 830C) PDB and solvated structures of MMP-13 in human have been carried out upto 5 ns on a...

journal_title：Journal of biomolecular structure & dynamics

authors： Chakrabarti B,Bairagya HR,Mallik P,Mukhopadhyay BP,Bera A

更新日期：2011-02-01 00:00:00

abstract：:Earlier identified strongest nucleosome DNA sequences of A. thaliana, those with visible 10-11 base sequence periodicity, are mapped along chromosomes. Resulting positional distributions reveal distinct maxima, one per chromosome, located in the centromere regions. Sequence-directed nucleosome mapping demonstrates tha...

journal_title：Journal of biomolecular structure & dynamics

authors： Salih B,Trifonov EN

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：:The human HMGB1 gene mutations have a major impact on several immune-related diseases and cancer. The detrimental effect of non-synonymous mutations of HMGB1 has not been investigated yet, hence the present study aims to examine single nucleotide polymorphisms and their implications on the structure-function of human ...

journal_title：Journal of biomolecular structure & dynamics

authors： Santhiya P,Christian Bharathi A,Syed Ibrahim B

更新日期：2020-09-01 00:00:00