In-silico studies on Myo inositol-1-phosphate synthase of Leishmania donovani in search of anti-leishmaniasis.

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：:The class of ß-lactam antibiotics has proven highly efficient in targeting bacterial penicillin-binding proteins (PBP) leading to the blocking of the bacterial cell wall synthesis. However, the benefit of these drugs is limited because of bacterial resistance mechanisms; the most widespread resistance involves ß-lacta...

journal_title：Journal of biomolecular structure & dynamics

authors： Mbaye MN,Gilis D,Rooman M

更新日期：2019-01-01 00:00:00

abstract：:Time Correlated Single Photon Counting (TCSPC) was used for the first time to analyze the effect/changes in the mode of intercalation of ethidium bromide (EtBr) and acridine orange (AO) to calf thymus DNA brought about due to interaction of naturally occurring methylxanthines such as theophylline (X1), theobromine (X2...

journal_title：Journal of biomolecular structure & dynamics

authors： Johnson IM,Kumar SG,Malathi R

更新日期：2003-04-01 00:00:00

abstract：:Binding affinities of flavonols namely quercetin, myricetin, and kaempferol to human serum albumin (HSA) were determined fluorimetrically and the order was observed to be myricetin > quercetin > kaempferol demonstrating structure-activity relationship. Quercetin-coated silver nanoparticles (AgNPs) show higher binding ...

journal_title：Journal of biomolecular structure & dynamics

authors： Das P,Chaudhari SK,Das A,Kundu S,Saha C

更新日期：2019-04-01 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：: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：: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：: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：:Oligonucleotides containing 1-(beta-D-2'-deoxy-threo-pentofuranosyl)cytosine (dCx) and/or 1-(beta-D-2'-deoxy-threo-pentofuranosyl)thymine (dTx) in place of dC and dT residues in the EcoRII and MvaI recognition site CC(A/T)GG were synthesized in order to investigate specific recognition of the DNA sugar-phosphate backb...

journal_title：Journal of biomolecular structure & dynamics

authors： Petrauskene OV,Yakovleva JN,Alekseev YI,Subach FV,Babkina OV,Gromova ES

更新日期：2000-04-01 00:00:00

abstract：:HIV protease inhibitors (PIs) approved by the FDA (US Food and Drug Administration) are a major class of antiretroviral. HIV-2 protease (PR2) is naturally resistant to most of them as PIs were designed for HIV-1 protease (PR1). In this study, we explored the impact of amino-acid substitutions between PR1 and PR2 on th...

journal_title：Journal of biomolecular structure & dynamics

authors： Triki D,Kermarrec M,Visseaux B,Descamps D,Flatters D,Camproux AC,Regad L

更新日期：2020-10-01 00:00:00

abstract：:The nature of the H-bonds between the human protein HLA-DR1 (DRB*0101) and the hemagglutinin peptide HA306-318 has been studied using the Quantum Theory of Atoms in Molecules for the first time. We have found four H-bond groups: one conventional CO··HN bond group and three nonconventional CO··HC, π··HC involving aroma...

journal_title：Journal of biomolecular structure & dynamics

authors： Aray Y,Aguilera-García R,Izquierdo DR

更新日期：2019-01-01 00:00:00

abstract：:The novel SARS-CoV-2 is the etiological agent causing the Coronavirus disease 2019 (COVID-19), which continues to become an inevitable pandemic outbreak. Over a short span of time, the structures of therapeutic target proteins for SARS-CoV-2 were identified based on the homology modelled structure of similar virus, SA...

journal_title：Journal of biomolecular structure & dynamics

authors： Rao P,Shukla A,Parmar P,Rawal RM,Patel BV,Saraf M,Goswami D

更新日期：2020-09-02 00:00:00

abstract：:The superoxide-generating activity of Nox5 is regulated by Ca2+ flux, primarily through its self-contained calcium binding domain (EFD). Upon Ca2+ binding, Nox5's EFD undergoes a conformational change that exposes its buried hydrophobic residues. Previously, we determined the Ca2+ binding constants of the N-terminal h...

journal_title：Journal of biomolecular structure & dynamics

authors： Wei CC,Fabry E,Hay E,Lloyd L,Kaufman N,Yang YP,Stuehr DJ

更新日期：2020-05-01 00:00:00

abstract：:Cold shock proteins (CSPs) are ancient nucleic acid-binding proteins and well conserved from bacteria to animals as well as plants. In prokaryotes, CSPs possess a single cold shock domain (CSD) while animal CSPs, flanked by N- and C-terminal domains, are commonly named Y-box proteins. Interestingly, the plants CSPs co...

journal_title：Journal of biomolecular structure & dynamics

authors： Mani A,Gupta DK

更新日期：2015-01-01 00:00:00

abstract：:In the design of novel drugs, the formation of hybrid molecules via the combination of several pharmacophores can give rise to compounds with interesting biochemical profiles. A series of novel quinazolin-sulfonamid derivatives (9a-m) were synthesized, characterized and evaluated for their in vitro antidiabetic, antic...

journal_title：Journal of biomolecular structure & dynamics

authors： Sepehri N,Mohammadi-Khanaposhtani M,Asemanipoor N,Hosseini S,Biglar M,Larijani B,Mahdavi M,Hamedifar H,Taslimi P,Sadeghian N,Norizadehtazehkand M,Gulcin I

更新日期：2020-11-23 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：:BCR-ABL fusion protein drives chronic myeloid leukemia (CML) which constitutively activates tyrosine kinase involved in the initiation and maintenance of CML phenotype. Ponatinib, an oral drug, was discovered as an efficient BCR-ABL inhibitor by addressing imatinib drug resistance arising due to the point mutations at...

journal_title：Journal of biomolecular structure & dynamics

authors： Melge AR,Kumar LG,K P,Nair SV,K M,C GM

更新日期：2019-11-01 00:00:00

abstract：:The preferred conformation of orexin-B, an orphan G-protein coupled receptor agonist (the human sequence is RSGPPGLQGRLQRLLQASGNHAAGILTM-NH(2)) has been determined by (1)H and (13)C 2D NMR spectroscopy and molecular modeling. Orexin-B has been implicated in sleep-wakefulness and feeding regulation. The membrane mimeti...

journal_title：Journal of biomolecular structure & dynamics

authors： Miskolzie M,Lucyk S,Kotovych G

更新日期：2003-12-01 00:00:00

abstract：:The interactions of a homologous series of four anthraquinone (AQ) intercalators with increasing lengths of polyethylene glycol (PEG) side chains with DNA have been studied via molecular dynamics (MD) simulations. The geometry, conformation, interactions, and hydration of the complexes were examined. The geometries of...

journal_title：Journal of biomolecular structure & dynamics

authors： Beckford SJ,Dixon DW

更新日期：2012-01-01 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：:Using the refined molecular structure of the Gene 5 DNA Binding Protein (G5BP) and the mechanism of DNA binding deduced from a variety of experimental techniques (G. D. Brayer and A. McPherson, J. Mol. Biol. 169, 565, 1983; G. D. Brayer and A. McPherson, Biochemistry 23, 340, 1984), we have modeled the contiguous, lin...

journal_title：Journal of biomolecular structure & dynamics

authors： Brayer G,McPherson A

更新日期：1984-12-01 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 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：:Melanoma is a malignant cancer of the skin associated with a high mortality. Early medical diagnosis and surgical intervention are essential for the treatment of melanoma. The use of plant-based compounds is an important strategy for the prevention and treatment of different types of cancers. Curcumin is a promising n...

journal_title：Journal of biomolecular structure & dynamics

authors： Ghazaeian M,Khorsandi K,Hosseinzadeh R,Naderi A,Abrahamse H

更新日期：2020-08-07 00:00:00

abstract：:In the present work, we propose to design drugs that target the enzyme dihydrofolate redutase (DHFR) as a means of a novel drug therapy against plague. Potential inhibitors of DHFR from Yersinia pestis (YpDHFR) were selected by virtual screening and subjected to docking, molecular dynamics (MD) simulations, and Poisso...

journal_title：Journal of biomolecular structure & dynamics

authors： Bastos Lda C,de Souza FR,Guimarães AP,Sirouspour M,Cuya Guizado TR,Forgione P,Ramalho TC,França TC

更新日期：2016-10-01 00:00:00

abstract：:Despite the intensive research efforts towards antiviral drug against COVID-19, no potential drug or vaccines has not yet discovered. Initially, the binding site of COVID-19 main protease was predicted which located between regions 2 and 3. Structure-based virtual screening was performed through a hierarchal mode of e...

journal_title：Journal of biomolecular structure & dynamics

authors： Mishra SS,Ranjan S,Sharma CS,Singh HP,Kalra S,Kumar N

更新日期：2020-07-15 00:00:00

abstract：:In the course of studies related to new molecules with intercalative properties, we have been led to design and synthesize a bithiazole derivative, namely the 2-phenyl-6-[2'-(4'-(ethoxy-carbonyl)thiazolyl)]thiazolo[3,2- b][1,2,4]triazole (PETT). Its interaction with calf thymus DNA was studied using thermal denaturati...

journal_title：Journal of biomolecular structure & dynamics

authors： Houssin R,Helbecque N,Bernier JL,Henichart JP

更新日期：1986-10-01 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：:Chlamydia trachomatis (C.t) is a Gram-negative obligate intracellular bacteria and is a major causative of infectious blindness and sexually transmitted diseases. Among the varied serovars of this organism, A, B and C are reported as prominent ocular pathogens. Genomic studies of these strains shall aid in deciphering...

journal_title：Journal of biomolecular structure & dynamics

authors： Sadhasivam A,Vetrivel U

更新日期：2018-06-01 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