Experimental and theoretical studies of cadmium ions absorption by a new reduced recombinant defensin.

abstract：:We present a comparative analysis of an NMR experiment and molecular and harmonic dynamics simulations of an actinomycin D: d(ATGCAT)2 complex. A comparison of NOE measurements and 1/R6 weighted proton-proton distances confirm the general correctness of the Actinomycin D-DNA model proposed by Sobell. There are, howeve...

journal_title：Journal of biomolecular structure & dynamics

authors： Creighton S,Rudolph B,Lybrand T,Singh UC,Shafer R,Brown S,Kollman P,Case DA,Andrea T

更新日期：1989-04-01 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：:A complete three dimensional model (RCSB000408; PDB code 1qaa) for the LexA repressor dimer bound to the recA operator site consistent with relevant biochemical and biophysical data for the repressor is proposed. A model of interaction of the N-terminal operator binding domain 1-72 with the operator was available. We ...

journal_title：Journal of biomolecular structure & dynamics

authors： Chattopadhyaya R,Ghosh K,Namboodiri VM

更新日期：2000-10-01 00:00:00

abstract：:Alzheimer's disease (AD), a neurodegenerative disorder, is the most common cause of dementia. So far only five drugs have been approved by US FDA that temporarily slow worsening of symptoms for about six to twelve months. The limited number of therapeutic options for AD drives the exploration of new drugs. Enhancement...

journal_title：Journal of biomolecular structure & dynamics

authors： Grover A,Shandilya A,Agrawal V,Bisaria VS,Sundar D

更新日期：2012-01-01 00:00:00

abstract：:Chlamydia trachomatis (C.t) is a major causative of infectious blindness in world. It is a real challenge to combat Chlamydial infection as it is an intracellular pathogen. Hence, it is essential to determine the most potential targets of C.t in order to inhibit or suppress its virulence during its infectious phase. T...

journal_title：Journal of biomolecular structure & dynamics

authors： Sadhasivam A,Nagarajan H,Umashankar V

更新日期：2020-07-01 00:00:00

abstract：:Notch is a single-pass transmembrane receptor protein. Delta (member of the DSL protein family), a Notch ligand, is also single-pass transmembrane protein that can interact with Notch to form the Delta-Notch complex. It has been demonstrated that of the 36 Epidermal Growth Factor (EGF) repeats of Notch, 11th and 12th ...

journal_title：Journal of biomolecular structure & dynamics

authors： Majumder R,Roy S,Thakur AR

更新日期：2012-01-01 00:00:00

abstract：:The sequence dependent conformation, flexibility and hydration properties of DNA molecules constitute selectivity determinants in the formation of protein-DNA complexes. TATA boxes in which AT basepairs (bp) have been substituted by IC bp (TITI box) allow for probing these selectivity determinants for the complexation...

journal_title：Journal of biomolecular structure & dynamics

authors： Pastor N,MacKerell AD Jr,Weinstein H

更新日期：1999-02-01 00:00:00

abstract：:Over the years the structural properties of nucleic acids have been of interest, providing data that may be of importance for DNA and RNA organization and function in the cell. We have attempted to look for the formation of parallel RNA-RNA duplexes in vitro. RNA molecules comprising complementary in the same polarity...

journal_title：Journal of biomolecular structure & dynamics

authors： Tchurikov NA,Ponomarenko NA,Golova YB,Chernov BK

更新日期：1995-12-01 00:00:00

abstract：:Previous reports have shown that protein-drug interaction helps to improve the pharmacokinetics of the drugs. Human serum albumin (HSA) is one of the basic components of blood plasma and it serves as a storage and carrier protein. In the present study, the interaction of a new synthesized Pt [iso]2 complex (cis - [Pt(...

journal_title：Journal of biomolecular structure & dynamics

authors： Mohammadgholi A,Leilabadi-Asl A,Divsalar A,Eslami-Moghadam M

更新日期：2020-04-07 00:00:00

abstract：:X-chromosome-linked inhibitor of apoptosis (XIAP) inhibits cell apoptosis. Overexpression of XIAP is widely found in human cancers. Second mitochondria-derived activator of caspase (SMAC) protein inhibits XIAP through binding with Baculovirus Inhibitor of apoptosis protein Repeat (BIR) 3 or BIR2 domain of XIAP. In thi...

journal_title：Journal of biomolecular structure & dynamics

authors： Tian S,Ji C,Zhang JZH

更新日期：2021-02-01 00:00:00

abstract：:COVID-19 is a novel severe acute respiratory syndrome coronavirus. Currently, there is no effective treatment and vaccines seem to be the solution in the future. Virtual screening of potential drugs against the S protein of severe acute respiratory syndrome corona virus 2 (SARS-CoV-2) has provided small molecular comp...

journal_title：Journal of biomolecular structure & dynamics

authors： Yepes-Pérez AF,Herrera-Calderon O,Quintero-Saumeth J

更新日期：2020-10-29 00:00:00

abstract：:The object of the present study is the verification of a new approach to the design of the active truncated forms of enzymes. The method is based on a new way of investigating the protein sequences--the ANalysis of Informational Structure (ANIS). The analysis of informational structure allows to determine the hierarch...

journal_title：Journal of biomolecular structure & dynamics

authors： Nekrasov AN,Radchenko VV,Shuvaeva TM,Novoselov VI,Fesenko EE,Lipkin VM

更新日期：2007-04-01 00:00:00

abstract：:Triple-negative breast cancers (TNBCs) are one of the most aggressive and complex forms of cancers in women. TNBCs are commonly known for their complex heterogeneity and poor prognosis. The present work aimed to develop a predictive 2D and 3D quantitative structure-activity relationship (QSAR) models against metastati...

journal_title：Journal of biomolecular structure & dynamics

authors： Shukla A,Tyagi R,Meena S,Datta D,Srivastava SK,Khan F

更新日期：2020-01-01 00:00:00

abstract：:The results of 1-nanosecond molecular dynamics simulations of the enzyme ribonuclease T1 and its 2'GMP complex in water are presented. A classification of the angular reorientations of the backbone amide groups is achieved via a transformation of NH-vector trajectories into several coordinate frames, thus unravelling ...

journal_title：Journal of biomolecular structure & dynamics

authors： Fushman D,Ohlenschläger O,Rüterjans H

更新日期：1994-06-01 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：:Locked nucleic acids (LNAs) incorporated into either stable single stranded oligonucleotides containing tetraloops or their complements have been found to increase second order hybridization rate constants by an order of magnitude compared to the all-DNA hybridization rate constants. Model sequences composed of 20 bas...

journal_title：Journal of biomolecular structure & dynamics

authors： Ormond TK,Spear D,Stoll J,Mackey MA,St John PM

更新日期：2006-10-01 00:00:00

abstract：:Inhibition of heat shock protein 90 (Hsp90) is known to be a significantly effective strategy in cancer therapy. Here, pyrazolopyranopyrimidine derivatives were characterized as new Hsp90 inhibitors. The molecules' key structure (ZINC02819805) was determined by utilizing a pharmacophore model virtual screening workflo...

journal_title：Journal of biomolecular structure & dynamics

authors： Abbasi M,Amanlou M,Aghaei M,Bakherad M,Doosti R,Sadeghi-Aliabadi H

更新日期：2020-08-01 00:00:00

abstract：:The conformational state of biliproteins can be determined by optical properties of the covalently linked chromophores. Recently determined crystal structure of truncated form of α-subunit of cyanobacterial phycoerythrin (αC-PE) from Phormidium tenue provides a new insight into the structure-function relationship of α...

journal_title：Journal of biomolecular structure & dynamics

authors： Anwer K,Sonani R,Madamwar D,Singh P,Khan F,Bisetty K,Ahmad F,Hassan MI

更新日期：2015-01-01 00:00:00

abstract：:NMR experiments with a 21412 Redfield observation pulse were carried out on a kappa-carrageenan aqueous solution containing 0.5M LiI. A detected hydrogen-bonded proton resonance at approximately 17.6 ppm, is in accordance with an ordered carrageenan structure in the solution similar to the double, parallel-stranded he...

journal_title：Journal of biomolecular structure & dynamics

authors： Nerdal W,Haugen F,Knutsen S,Grasdalen H

更新日期：1993-04-01 00:00:00

abstract：:Identification of new potential inhibitors against Hedgehog pathway activator protein Smoothened (SMO) is considered to be of higher importance to improvise the future cancer therapeutics. Different SMO inhibitors/drugs (e.g. Cyclopamine, Vismodegib, Taladegib) used till date are found to be associated with several dr...

journal_title：Journal of biomolecular structure & dynamics

authors： Sinha N,Chowdhury S,Sarkar RR

更新日期：2018-08-01 00:00:00

abstract：:Geometry optimizations and energy calculations have been carried out via molecular orbital methods at the density functional B3LYP/LANL2DZ level on the molecules PO3-, OPO3(3-), HOPO3(2-), CH3OPO3(2-), H(CH3OPO3)-, O(PO3)2(4-), HO(PO3)2(3-), CH2(PO3)2(4-), (CH3OPO2)O(PO3)3-, O(PO3)3(5-), HO(PO3)3(4-), (PO3)3(3-), (CH3...

journal_title：Journal of biomolecular structure & dynamics

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

更新日期：2000-08-01 00:00:00

abstract：:Homologous proteins may fold into similar three-dimensional structures. Spectroscopic evidence suggests this is true for the cereal grain thionins, the mistletoe toxins, and for crambin, three classes of plant proteins. We have combined primary sequence homology and energy minimization to predict the structures alpha ...

journal_title：Journal of biomolecular structure & dynamics

authors： Whitlow M,Teeter MM

更新日期：1985-02-01 00:00:00

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

authors： Florián J,Leszczyński J

更新日期：1995-04-01 00:00:00

abstract：:Acid-induced structural changes of a mouse IgG2a monoclonal antibody (MN12) as indicated by Jiskoot et al. (Eur. J. Biochem. 201,223-232 (1991)) were studied by measuring the transient electric birefringence of MN12 in aqueous solution and in glycerol-water mixtures at different pH conditions. A multi-exponential anal...

journal_title：Journal of biomolecular structure & dynamics

authors： van Haeringen B,Jiskoot W,van Grondelle R,Bloemendal M

更新日期：1992-04-01 00:00:00

abstract：:The aim of the present study focuses on the molecular docking approach to screen alternative drug that can regulate the hyperglycemia by down-regulating α-glucosidase and α-amylase activity using phenolic compounds: tannic acid (L1), catechin (L2), gallic acid (L3), quercetin (L5) and epicatechin (L6). L1 gives the be...

journal_title：Journal of biomolecular structure & dynamics

authors： Abdelli I,Benariba N,Adjdir S,Fekhikher Z,Daoud I,Terki M,Benramdane H,Ghalem S

更新日期：2020-02-10 00:00:00

abstract：:A novel severe acute respiratory syndrome coronavirus (SARS-CoV-2) has emerged as the causative agent behind the coronavirus disease 2019 (COVID-19) pandemic. Treatment efforts have been severely impeded due to the lack of specific effective antiviral drugs for the treatment of COVID-associated pathologies. In the pre...

journal_title：Journal of biomolecular structure & dynamics

authors： Naidoo D,Roy A,Kar P,Mutanda T,Anandraj A

更新日期：2020-07-21 00:00:00

abstract：:The signaling response of TLR2 to ligands has always been as a homodimer or in heterodimerization with TLR1/TLR6. The Toll/Interleukin-1 Receptor (TIR) domain of the TLR cytoplasmic region regulates the dimerization and interactions with adaptor molecules to build an active signaling complex. To understand the conserv...

journal_title：Journal of biomolecular structure & dynamics

authors： Ghosh SK,Saha B,Banerjee R

更新日期：2020-07-08 00:00:00

abstract：:The conformational changes of poly(d2NH2A-dT) in aqueous solution, induced by increasing the NaCl concentration from 0.1M to 4M, have been monitored by ultraviolet resonance Raman spectroscopy, in using the 222-, 257- and 281 nm excitation wavelengths. These changes have been interpreted in comparing the polymer spect...

journal_title：Journal of biomolecular structure & dynamics

authors： Mojzes P,Chinsky L,Turpin PY,Miskovsky P

更新日期：1992-08-01 00:00:00

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

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

abstract：:Minidumbbell (MDB) is a newly found non-B DNA structure formed by short single-strand sequences. Up to now, three MDBs have been reported to form at neutral pH by sequences containing two repeats of TTTA, CCTG and CTTG. Among them, the thermodynamically less stable TTTA and CCTG MDBs have been proposed to be the struc...

journal_title：Journal of biomolecular structure & dynamics

authors： Guo P,Lam SL

更新日期：2020-04-01 00:00:00