Possible binding sites and interactions of propanidid and AZD3043 within the γ-aminobutyric acid type A receptor (GABAAR).

abstract：:In this study, we have theoretically demonstrated the intrinsic ability of the wobble G·T(w)/G*·T*(w)/G·T(w1)/G·T(w2) and Watson-Crick-like G*·T(WC) DNA base mispairs to interconvert into each other via the DPT tautomerization. We have established that among all these transitions, only one single G·T(w) ↔ G*·T(WC) pat...

journal_title：Journal of biomolecular structure & dynamics

authors： Brovarets' OO,Hovorun DM

更新日期：2015-01-01 00:00:00

abstract：:Galantamine (Gnt) is a natural alkaloid inhibitor of acetylcholinesterase and is presently one of the most used drugs in the treatment against Alzheimer's disease during both the initial and intermediate stages. Among several natural Gnt derivatives, sanguinine (Sng) and lycoramine (Lyc) attract attention because of t...

journal_title：Journal of biomolecular structure & dynamics

authors： Rocha REO,Lima LHF

更新日期：2019-04-01 00:00:00

abstract：:Cromolyn sodium (CS), an anti-inflammatory drug is used in the treatment of allergic disorders. Bovine serum albumin (BSA) a blood plasma protein is used as a model protein for studying protein folding and ligand binding mechanism as it is the main transporter protein which decides the disposition and pharmacodynamics...

journal_title：Journal of biomolecular structure & dynamics

authors： Yasmeen S,Riyazuddeen,Khatun S,Abul Qais F

更新日期：2020-02-01 00:00:00

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

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

更新日期：2003-06-01 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：:Enzymes involved in the pyrimidine biosynthesis pathway have become an important target for the pharmacological intervention. One among those enzymes, Aspartate Trans Carbamoylase (ATCase), catalyses the condensation of aspartate and carbamoyl phosphate to form N-carbamoyl-l-aspartate and inorganic phosphate. The pres...

journal_title：Journal of biomolecular structure & dynamics

authors： Kanagarajan S,Mutharasappan N,Dhamodharan P,Jeyaraman M,Ramadas K,Jeyaraman J

更新日期：2014-04-01 00:00:00

abstract：:MutSα is the most abundant mismatch-binding factor of human DNA mismatch repair (MMR) proteins. MMR maintains genetic stability by recognizing and repairing DNA defects. Failure to accomplish their function may lead to cancer. In addition, MutSα recognizes at least some types of DNA damage making it a target for antic...

journal_title：Journal of biomolecular structure & dynamics

authors： Negureanu L,Salsbury FR Jr

更新日期：2014-01-01 00:00:00

abstract：:The model of locally accurate conformation for the HIV-Thailand principal neutralizing determinant (PND) located within the V3 loop of the virus envelope protein gp120 was built in terms of NMR spectroscopy data. To this end, the NMR-based conformational analysis of synthetic molecule representing the peptide copy of ...

journal_title：Journal of biomolecular structure & dynamics

authors： Andrianov AM

更新日期：2002-06-01 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：:Interaction between a cationic porphyrin and its ferric derivative with oligo(dA.dT)15 and oligo(dG.dC)15 was studied by UV-vis spectroscopy, resonance light scattering (RLS), and circular dichroism (CD) at different ionic strengths; molecular docking and molecular dynamics simulation were also used for completion. Fo...

journal_title：Journal of biomolecular structure & dynamics

authors： Bathaie SZ,Ajloo D,Daraie M,Ghadamgahi M

更新日期：2015-01-01 00:00:00

abstract：:Proteins are nature's biomolecular machines. Proteins, such as transporters, pumps and motors, have complex function/operating-machinery/mechanisms, comparable to the macro-scaled machines that we encounter in our daily life. These proteins, as it is for their macro-scaled counterparts, convert (part of) other/various...

journal_title：Journal of biomolecular structure & dynamics

authors： Gur M,Golcuk M,Yilmaz SZ,Taka E

更新日期：2020-02-01 00:00:00

abstract：:Analogues of purine bases are highly relevant in the biological context and have been implicated as drug molecules for therapy against a number of diseases. Additionally, these molecules have been implicated to have a role in the prebiotic RNA world. However, experimental data on the structures of these molecules in a...

journal_title：Journal of biomolecular structure & dynamics

authors： Gogia S,Puranik M

更新日期：2014-01-01 00:00:00

abstract：:In order to investigate the interfacial activation of a lipase from Pseudomonas cepacia (PcL), molecular dynamics (MD) simulations and essential dynamics (ED) analysis were performed in different solvent environments: vacuum and explicit water solvents. Starting from the active (open) structure of PcL, the essential d...

journal_title：Journal of biomolecular structure & dynamics

authors： Lee J,Suh SW,Shin S

更新日期：2000-10-01 00:00:00

abstract：:Complexes of NaDNA with the bipyridyl-(ethylenediamine)platintum(II) (abbreviated [(bipy)Pt(en)]2+) molecular ion have been studied in solution via ultraviolet absorption experiments at 260 nm between 50 and 90 degrees C. These measurements, performed as a function of the molar ratio of the [(bipy)Pt(en)]2+ complex to...

journal_title：Journal of biomolecular structure & dynamics

authors： Szabó S,Lee SA

更新日期：2008-08-01 00:00:00

abstract：:Non-obstructive azoospermia (NOA) is the most clinical problem in case of infertility. About 70% of NOA patients are idiopathic with uncharacterized molecular mechanisms. This study aimed to analyze the possible pathogenic miRNA-target gene interaction and lncRNA-miRNA association involved in NOA. In the current study...

journal_title：Journal of biomolecular structure & dynamics

authors： Sabetian S,Zarei M,Jahromi BN,Morowvat MH,Tabei SMB,Cava C

更新日期：2021-01-26 00:00:00

abstract：:Two 4-ns molecular dynamics simulations of calcium loaded calmodulin in solution have been performed, using both standard nonbonded cutoffs and Ewald summation to treat electrostatic interactions. Our simulation results are generally consistent with solution experimental studies of calmodulin structure and dynamics, i...

journal_title：Journal of biomolecular structure & dynamics

authors： Yang C,Jas GS,Kuczera K

更新日期：2001-10-01 00:00:00

abstract：:Inhibition of normal cellular apoptosis or programed cell death is the hallmark of all cancers. Apoptotic dysregulation can result in numerous pathological conditions, such as cancers, autoimmune disorders, and neurodegeneration. Members of the BCL-2 family of proteins regulate the process of apoptosis by its promotio...

journal_title：Journal of biomolecular structure & dynamics

authors： Anantram A,Kundaikar H,Degani M,Prabhu A

更新日期：2019-08-01 00:00:00

abstract：:The development of bacterial resistance toward antibiotics has been led to pay attention to the antimicrobial peptides (AMPs). The common mechanism of AMPs is disrupting the integrity of the bacterial membrane. One of the most accessible targets for α-defensins human neutrophil peptide-1 (HNP-1) is lipid II. In the pr...

journal_title：Journal of biomolecular structure & dynamics

authors： Moazzezy N,Rismani E,Rezaei M,Karam MRA,Rafati S,Bouzari S,Oloomi M

更新日期：2020-09-26 00:00:00

abstract：:Extracellular vesicles (EVs) are membrane-encapsulated particles released by eukaryotic and prokaryotic cells into the extracellular environment. Depending on their origin, size, and composition, EVs are grouped in several classes, with one of them being exosomes, which are small EVs (SEVs) generated within the endoso...

journal_title：Journal of biomolecular structure & dynamics

authors： Badierah RA,Uversky VN,Redwan EM

更新日期：2020-04-30 00:00:00

abstract：:It is well known that the biological activity of gallated proanthocyanidins (PAs) is highly structure-dependent. Polymerization degree (DP) and linkage types affect their biological activity greatly. Positions and orientations of gallated PAs in lipid bilayer reveal their structure-function activity at the molecular l...

journal_title：Journal of biomolecular structure & dynamics

authors： Zhu W,Khalifa I,Peng J,Li C

更新日期：2018-08-01 00:00:00

abstract：:Different kinds of secondary metabolites present in the medicinal plants play an important role to alleviate different human ailments including neurodegenerative disorders such as Parkinson's, Alzheimer's, epilepsy and schizophrenia etc. Recently we have isolated and characterized a novel bioactive compound viz. 3-(3,...

journal_title：Journal of biomolecular structure & dynamics

authors： Venkataramaiah C,Lakshmi Priya B,Rajendra W

更新日期：2020-05-18 00:00:00

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

authors： Malinina L

更新日期：2005-12-01 00:00:00

abstract：:Colchicine, a tricyclic alkaloid, has a remarkable range of biological activities. It binds with tubulin and prevents the formation of microtubules. This compound consists of a six membered aromatic ring (A ring), a seven membered troponoid ring (C ring) and another seven membered aliphatic ring (B ring). Using molecu...

journal_title：Journal of biomolecular structure & dynamics

authors： Bothra AK,Roy S,Bhattacharyya B,Mukhopadhyay C

更新日期：1998-04-01 00:00:00

abstract：:A procedure is described for the complete resolution of concentration profiles of oligonucleotide triplexes as a function of pH and temperature. The pH and temperature ranges at which triplexes are present and the relative concentrations of all the species involved in acid-base and conformational equilibria are succes...

journal_title：Journal of biomolecular structure & dynamics

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

更新日期：2003-10-01 00:00:00

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

journal_title：Journal of biomolecular structure & dynamics

authors： Zang Y,Hao D,Wang H,Yang Z,Liu H,Zhang S

更新日期：2020-09-01 00:00:00

abstract：:Adenosine receptors (ARs) belong to family A of GPCRs that are involved in many diseases, including cerebral and cardiac ischemic diseases, immune and inflammatory disorders, etc. Thus, they represent important therapeutic targets to treat these conditions. Computational techniques such as molecular dynamics (MD) simu...

journal_title：Journal of biomolecular structure & dynamics

authors： Martínez-Archundia M,Correa-Basurto J,Montaño S,Rosas-Trigueros JL

更新日期：2019-11-01 00:00:00

abstract：:In negatively supercoiled DNA molecules some inverted repeat sequences adopt a perturbed conformation which is characterised by the following properties. They are centrally hypersensitive to single-strand-specific nucleases such as S1, and to a much lower extent the flanking regions may also be sensitive. They are als...

journal_title：Journal of biomolecular structure & dynamics

authors： Lilley DM,Hallam LR

更新日期：1983-10-01 00:00:00

abstract：:Haloxyfop was reported to exhibit inhibition effect targeting Mycobacterium tuberculosis and pathogenic parasites. To pave its way for drug development, more research is required to determine the affinities interacting with biological receptors in vivo. In this work, the interactions of Haloxyfop with two model transp...

journal_title：Journal of biomolecular structure & dynamics

authors： Wang L,Zhang L,Feng RR,Dong X,Lu HZ,Zhang JJ

更新日期：2019-10-01 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：:Tyrosinase plays an important role in melanin biosynthesis and protects skin against ultraviolet radiations. Functional deficiency of tyrosinase results in serious dermatological diseases. Tyrosinase also participates in neuromelanin formation in the human brain, which leads to neurodegeneration resulting in Parkinson...

journal_title：Journal of biomolecular structure & dynamics

authors： Ghayas S,Ali Masood M,Parveen R,Aquib M,Farooq MA,Banerjee P,Sambhare S,Bavi R

更新日期：2020-07-01 00:00:00