Cooperative interactions of the gene 5 protein.

abstract：:To overcome the obstacle of anti-cancer therapy significant attention has been drawn for improving drug delivery system. Since recent past, different approaches were applied using synthetic or natural derivatives for improving efficacy of anti-cancer drugs in cancer therapeutics. Gallic acid (GA) is a natural polyphen...

journal_title：Journal of biomolecular structure & dynamics

authors： Priyadarshi K,Shirsath K,Waghela NB,Sharma A,Kumar A,Pathak C

更新日期：2020-08-05 00:00:00

abstract：:Hydroxylated polybrominated diphenyl ethers (OH-PBDEs) are a class of toxic environmental pollutants that are persistent, bioaccumulative, and difficult to degrade. Their structure is very similar to the thyroid hormone (T4) and uses the body's thyroid transporter (TTR) binding to interfere with the endocrine balance,...

journal_title：Journal of biomolecular structure & dynamics

authors： Wei Y,Yi Z,Xu J,Yang W,Yang L,Liu H

更新日期：2019-04-01 00:00:00

abstract：:Propanidid is an intravenous anesthetic with transient action and rapid recovery features, but it is clinically unacceptable due to its side effects. AZD-3043, an analog of propanidid with the methoxy group substituted by the ethoxy group, has become the focus of recent development efforts. Although propanidid and AZD...

journal_title：Journal of biomolecular structure & dynamics

authors： Wang S,Liu Q,Li X,Zhao X,Qiu L,Lin J

更新日期：2018-11-01 00:00:00

abstract：:We have applied random-search, energy minimization and molecular dynamics simulations to investigate the structural aspects of the interaction of N-acetyl-L-prolyl-D-alanyl-L-alanine-N'-methylamide with Ca2+. Spectral data on related peptides had suggested that the beta-turn conformation might be a prerequisite for th...

journal_title：Journal of biomolecular structure & dynamics

authors： Michel AG,Jeandenans C,Ananthanarayanan VS

更新日期：1992-10-01 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：:The polymorphism exhibited by the mismatched octamer d(m5C-G-m5C-G-T-G-m5C-G), as a function of the temperature, DNA concentration and ionic strength, was investigated by means of NMR spectroscopy. It is shown that this partly self-complementary DNA fragment, under conditions of low DNA concentration (0.4 mM) and low ...

journal_title：Journal of biomolecular structure & dynamics

authors： Orbons LP,van der Marel GA,van Boom JH,Altona C

更新日期：1987-06-01 00:00:00

abstract：:The interaction of 6-Thioguanine molecule, an antitumor drug with carbon nanotube and boron nitride nanotube (BNNT) is investigated using molecular dynamics simulations. Based on the obtained results, the strongest negative van der Waals interaction is found between 6-TG and BNNT among the studied nanotubes, which ind...

journal_title：Journal of biomolecular structure & dynamics

authors： Hasanzade Z,Raissi H

更新日期：2020-02-01 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

abstract：:The N-terminal receiver domain of NtrC is the molecular switch in the two-component signal transduction. It is the first protein where structures of both the active (phosphyroylated) and inactive (unphosphyroylated) states are determined experimentally. Phosphorylation of the NtrC at the active site induces large stru...

journal_title：Journal of biomolecular structure & dynamics

authors： Hu X,Wang Y

更新日期：2006-04-01 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：:This work is devoted to the careful QM/QTAIM analysis of the evolution of the basic physico-chemical parameters along the intrinsic reaction coordinate (IRC) of the biologically important 2AP·T(WC)↔2AP·T*(w) and 2AP·C*(WC)↔2AP·C(w) Watson-Crick(WC)↔wobble(w) tautomeric transformations obtained at each point of the IRC...

journal_title：Journal of biomolecular structure & dynamics

authors： Brovarets' OO,Voiteshenko IS,Pérez-Sánchez H,Hovorun DM

更新日期：2018-05-01 00:00:00

abstract：:Trypanothione reductase has long been investigated as a promising target for chemotherapeutic intervention in Chagas disease, since it is an enzyme of a unique metabolic pathway that is exclusively present in the pathogen but not in the human host, which has the analog Glutathione reductase. In spite of the present da...

journal_title：Journal of biomolecular structure & dynamics

authors： de Paula da Silva CH,Bernardes LS,da Silva VB,Zani CL,Carvalho I

更新日期：2012-01-01 00:00:00

abstract：:-1 programmed ribosomal frameshifting (PRF) in viruses is often stimulated by a pseudoknot downstream from the slippery sequence. At the PRF junction of HIV-1, transmissible gastroenteritis virus (TGEV), Barmah Forest virus (BFV), Fort Morgan virus (FMV), and Equine arteritis virus (EAV), we identified potential doubl...

journal_title：Journal of biomolecular structure & dynamics

authors： Wang G,Yang Y,Huang X,Du Z

更新日期：2015-01-01 00:00:00

abstract：:Current research has shown cell-penetrating peptides and antimicrobial peptides (AMPs) as probable vectors for use in drug delivery and as novel antibiotics. It has been reported that the higher the therapeutic index (TI) the higher would be the bacterial cell penetrating ability. To the best of our knowledge, no in-s...

journal_title：Journal of biomolecular structure & dynamics

authors： Faya M,Kalhapure RS,Dhumal D,Agrawal N,Omolo C,Akamanchi KG,Govender T

更新日期：2019-06-01 00:00:00

abstract：:Ornithine decarboxylase (ODC) is an enzyme that initiates polyamine synthesis in human. Polyamines play key roles in cell-cell adhesion, cell motility and cell cycle regulation. Higher synthesis of polyamines also occurs in rapidly proliferating cancer cells are mediated by ODC. As per earlier studies, di-flouro-methy...

journal_title：Journal of biomolecular structure & dynamics

authors： Sivashanmugam M,K N S,V U

更新日期：2019-02-01 00:00:00

abstract：:In order to examine whether chiral metal complexes can be used to discriminate between right- and left-handed DNA conformational states we have studied the enantioselective interactions of Fe(phen)3(2+) and Ru(phen)3(2+) (phen = 1,10-phenanthroline) with poly(dGm5dC) under B- and Z-form conditions. With the inversion-...

journal_title：Journal of biomolecular structure & dynamics

authors： Härd T,Hiort C,Nordén B

更新日期：1987-08-01 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：: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 results of Raman and Infrared (IR) spectroscopic investigations on the vibrational modes of dimethyl phosphorothioate (DMPS) anion, [(CH3O)2(POS)]-, are reported. Ab initio calculations of the vibrational modes, the IR and Raman spectra and the interatomic force constants of DMPS were performed. A normal mode calc...

journal_title：Journal of biomolecular structure & dynamics

authors： Steinke CA,Reeves KK,Powell JW,Lee SA,Chen YZ,Wyrzykiewicz T,Griffey RH,Mohan V

更新日期：1997-02-01 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：:The SARS-CoV-2 is the causative agent of COVID-19 pandemic that is causing a global health emergency. The lack of targeted therapeutics and limited treatment options have triggered the scientific community to develop new vaccines or small molecule therapeutics against various targets of SARS-CoV-2. The main protease (...

journal_title：Journal of biomolecular structure & dynamics

authors： Bhardwaj VK,Singh R,Sharma J,Rajendran V,Purohit R,Kumar S

更新日期：2020-05-20 00:00:00

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

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

更新日期：2010-02-01 00:00:00

abstract：:Fusarium solani causes a wide variety of diseases in plants. Polyamine biosynthesis is responsible for the growth and pathogenicity of the fungus. The initial step of this pathway involves the decarboxylation of ornithine to putrescine, and is catalyzed by the enzyme ornithine decarboxylase (ODC). Inhibiting this proc...

journal_title：Journal of biomolecular structure & dynamics

authors： Sanchita,Chauhan R,Soni G,Sudhamalla B,Sharma A

更新日期：2013-01-01 00:00:00

abstract：:Biomembranes and lipid systems are rich in unsaturated lipid components and are subject to photo-induced lipid peroxidation. The peroxidized lipid products in cellular systems are known to affect the structural organization and function of the biomembrane. We employed molecular dynamics simulations to study the effect...

journal_title：Journal of biomolecular structure & dynamics

authors： Kumar S,Rana R,Yadav DK

更新日期：2020-03-05 00:00:00

abstract：:Investigating the behaviour of bio-molecules through computational mutagenesis is gaining interest to facilitate the development of new therapeutic solutions for infectious diseases. The antigenetically variant genotypes of foot and mouth disease virus (FMDV) and their subsequent infections are challenging to tackle w...

journal_title：Journal of biomolecular structure & dynamics

authors： Sahu TK,Pradhan D,Rao AR,Jena L

更新日期：2019-07-01 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：:Coumarin molecules have biological activities possessing lipid-controlling activity, anti-hepatitis C activity, anti-diabetic, anti-Parkinson activity, and anti-cancer activity. Here, we have presented an inclusive study on the interaction of 8-substituted-7-hydroxy coumarin derivatives (Umb-1/Umb-2) with α-1-glycopro...

journal_title：Journal of biomolecular structure & dynamics

authors： Yeggoni DP,Manidhar DM,Suresh Reddy C,Subramanyam R

更新日期：2016-09-01 00:00:00

abstract：:The rice blast disease caused by the fungus Magnaporthe grisea is one of the most devastating rice diseases, but there is no effective fungicide toward chitinase which is a key enzyme of M. grisea. In this study, we observed that distortion and cell-wall damage of M. grisea hyphae were significantly under the scanning...

journal_title：Journal of biomolecular structure & dynamics

authors： Liu X,Li W,Hu B,Wang M,Wang J,Guan L

更新日期：2019-08-01 00:00:00

abstract：:A computer simulation of guanine (G), cytosine (C), the G-C base pair, protonated C (CH+), acetic acid in neutral (AcOH) and deprotonated (AcO-) forms, G-AcO-, C-AcOH, and CH(+)-AcO- complexes, solvated in DMSO was carried out by the Monte Carlo method. It is shown that the G-C base pair formation in DMSO is energetic...

journal_title：Journal of biomolecular structure & dynamics

authors： Danilov VI,Slyusarchuk ON,Poltev VI,Alderfer JL

更新日期：1997-10-01 00:00:00

abstract：:Beta-N-acetyl-D-glucosaminidase (NAGase, EC.3.2.1.52), which catalyzes the cleavage of N-acetylglucosamine polymers, is a composition of chitinase and cooperates with endo-chitinase and exo-chitinase to disintegrate chitin into N-acetylglucosamine (NAG). In this investigation, A NAGase from green crab (Scylla serrata)...

journal_title：Journal of biomolecular structure & dynamics

authors： Xie JJ,Chen CQ,Yan YW,Zhang JP,Lin JC,Wang Q,Zhou HT,Chen QX

更新日期：2009-02-01 00:00:00