Genome-wide codon usage profiling of ocular infective Chlamydia trachomatis serovars and drug target identification.

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 potential drug targets and genomic influence on pathogenesis. Hence, in this study we performed deep statistical profiling of codon usage in these serovars. The overall base composition analysis reveals that these serovars are over biased to AU than GC. Similarly, relative synonymous codon usage also showed preference towards A/U ending codons. Parity Rule 2 analysis inferred unequal distribution of AT and GC, indicative of other unknown factors acting along with mutational pressure to influence codon usage bias (CUB). Moreover, absolute quantification of CUB also revealed lower bias across these serovars. The effect of natural selection on CUB was also confirmed by neutrality plot, reinforcing natural selection under mutational pressure turned to be a pivotal role in shaping the CUB in the strains studied. Correspondence analysis (COA) clarified that, C.t C/TW-3 to show a unique trend in codon usage variation. Host influence analysis on shaping the codon usage pattern also inferred some speculative relativity. In a nutshell, our finding suggests that mutational pressure is the dominating factor in shaping CUB in the strains studied, followed by natural selection. We also propose potential drug targets based on cumulative analysis of strand bias, CUB and human non-homologue screening.

journal_name

J Biomol Struct Dyn

authors

Sadhasivam A,Vetrivel U

doi

10.1080/07391102.2017.1343685

subject

Has Abstract

pub_date

2018-06-01 00:00:00

pages

1979-2003

issue

8

eissn

0739-1102

issn

1538-0254

journal_volume

36

pub_type

杂志文章
  • Monoclonal antibody against DNA adducts with osmium structural probes.

    abstract::Osmium tetroxide complexes with nitrogen ligands (Os,L) have been widely used as probes of the DNA structure. A monoclonal antibody OsBP7H8 against DNA adducts with Os,L was produced in mice. OsBP7H8 does not bind to proteins or total yeast RNA modified with Os,2,2'-bipyridine (bipy) nor to the unmodified nucleic acid...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章

    doi:10.1080/07391102.1999.10508339

    authors: Bůzek J,Kuderová A,Pexa T,Stanková V,Lauerová L,Palecek E

    更新日期:1999-08-01 00:00:00

  • A tale of two paralogs: human Transformer2 proteins with differential RNA-binding affinities.

    abstract::The Transformer2 (Tra2) proteins in humans are homologues of the Drosophila Tra2 protein. One of the two RNA-binding paralogs, Tra2β, has been very well-studied over the past decade, but not much is known about Tra2α. It was very recently shown that the two proteins demonstrate the phenomenon of paralog compensation. ...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章

    doi:10.1080/07391102.2015.1100551

    authors: Ghosh P,Grellscheid SN,Sowdhamini R

    更新日期:2016-09-01 00:00:00

  • Computational studies of essential dynamics of Pseudomonas cepacia lipase.

    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

    pub_type: 杂志文章

    doi:10.1080/07391102.2000.10506667

    authors: Lee J,Suh SW,Shin S

    更新日期:2000-10-01 00:00:00

  • A full-automatic sequence design algorithm for branched DNA structures.

    abstract::Production of various structures by self-assembling single stranded DNA molecules is a widely used technology in the filed of DNA nanotechnology. Base sequences of single strands do predict the shape of the resulting nanostructure. Therefore, sequence design is crucial for the successful structure fabrication. This pa...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章

    doi:10.1080/07391102.2008.10507193

    authors: Seiffert J,Huhle A

    更新日期:2008-04-01 00:00:00

  • Fi-score: a novel approach to characterise protein topology and aid in drug discovery studies.

    abstract::Target evaluation is at the centre of rational drug design and biologics development. In order to successfully engineer antibodies, T-cell receptors or small molecules it is necessary to identify and characterise potential binding or contact sites on therapeutically relevant target proteins. Currently, there are numer...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章

    doi:10.1080/07391102.2020.1854859

    authors: Kanapeckaitė A,Beaurivage C,Hancock M,Verschueren E

    更新日期:2020-12-10 00:00:00

  • A QM/QTAIM detailed look at the Watson-Crick↔wobble tautomeric transformations of the 2-aminopurine·pyrimidine mispairs.

    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

    pub_type: 杂志文章

    doi:10.1080/07391102.2017.1331864

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

    更新日期:2018-05-01 00:00:00

  • Sequence selectivity, a test of the nature of the covalent adduct formed between benzo[a]pyrene and DNA.

    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

    pub_type: 杂志文章

    doi:10.1080/07391102.1987.10507682

    authors: Zakrzewska K,Pullman B

    更新日期:1987-04-01 00:00:00

  • Analysis of Delta-Notch interaction by molecular modeling and molecular dynamic simulation studies.

    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

    pub_type: 杂志文章

    doi:10.1080/07391102.2012.674184

    authors: Majumder R,Roy S,Thakur AR

    更新日期:2012-01-01 00:00:00

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

    abstract::Heavy metal pollutants such as Cd, Hg, Pb, As, and Se are considered as both a global problem and a growing threat to the humanity. Being strongly poisonous to the metal-sensitive enzymes and leading to the growth inhibition and death of organisms, these metals have a toxic impact on the plants and animals. Inducing t...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章

    doi:10.1080/07391102.2017.1340851

    authors: Mahnam K,Foruzandeh S,Mirakhorli N,Saffar B

    更新日期:2018-06-01 00:00:00

  • Human dopamine transporter: the first implementation of a combined in silico/in vitro approach revealing the substrate and inhibitor specificities.

    abstract::Parkinson's disease (PD) is characterized by the loss of dopamine-generating neurons in the substantia nigra and corpus striatum. Current treatments alleviate PD symptoms rather than exerting neuroprotective effect on dopaminergic neurons. New drugs targeting the dopaminergic neurons by specific uptake through the hum...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章

    doi:10.1080/07391102.2018.1426044

    authors: Djikic T,Martí Y,Spyrakis F,Lau T,Benedetti P,Davey G,Schloss P,Yelekci K

    更新日期:2019-02-01 00:00:00

  • Possible role of long-range interactions in the proton transfer of model DNA systems.

    abstract::The possible role of the long-range interactions has been examined within the semiempirical approach for model doubly stranded DNA systems involving the screw symmetry operation. The interaction energy terms seem to be sensitive to the sequence of base pairs. The essential influence of long-range corrections to the pr...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章

    doi:10.1080/07391102.1985.10506322

    authors: Chojnacki H,Laskowski Z

    更新日期:1985-02-01 00:00:00

  • Dancing retro: solution structure and micelle interactions of the retro-SH3-domain, retro-SHH-'Bergerac'.

    abstract::A protein with the reversed direction of its polypeptide chain, retro-SHH, was analyzed by several spectroscopic techniques including circular dichroism and high-resolution NMR to understand its solution structure and structural consequences of interaction with the micelles formed by the zwitterionic detergent dodecyl...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章

    doi:10.1080/07391102.2012.762724

    authors: Kutyshenko VP,Prokhorov DA,Molochkov NV,Sharapov MG,Kolesnikov I,Uversky VN

    更新日期:2014-01-01 00:00:00

  • Energy minimization for tertiary structure prediction of homologous proteins: alpha 1-purothionin and viscotoxin A3 models from crambin.

    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

    pub_type: 杂志文章

    doi:10.1080/07391102.1985.10506327

    authors: Whitlow M,Teeter MM

    更新日期:1985-02-01 00:00:00

  • The binding process of BmKTX and BmKTX-D33H toward to Kv1.3 channel: a molecular dynamics simulation study.

    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

    pub_type: 杂志文章

    doi:10.1080/07391102.2020.1760135

    authors: Zheng Q,Na R,Yang L,Yu H,Zhao X,Huang X

    更新日期:2020-05-06 00:00:00

  • Molecular dynamics simulations reveal structural differences among wild-type NPC1 protein and its mutant forms.

    abstract::NPC1 is a 25-exon gene located on the long arm of chromosome 18q11.2 and encodes NPC1, a transmembrane protein comprising 1278 amino acid residues. Mutations in the NPC1 gene can cause Niemann-Pick disease type C (NP-C), a rare autosomal-recessive neurovisceral disease. We assessed mutant protein folding using compute...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章

    doi:10.1080/07391102.2019.1664324

    authors: Martínez-Archundia M,Hernández Mojica TG,Correa-Basurto J,Montaño S,Camacho-Molina A

    更新日期:2020-08-01 00:00:00

  • Variability analysis of HIV-1 gp120 V3 region: IV. Distribution functions for intra- and inter-subtype amino acid hamming distances.

    abstract::Distribution functions for intra- and inter- HIV-1 V3-loop subtypes amino acid Hamming distances were calculated (850 V3-loop sequences from the Los Alamos HIV-1 Database (1996) were used). These functions have pronounced bell-like shape. Such shapes of the histograms for HIV-1 V3 intra- and inter-subtype distriutions...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章

    doi:10.1080/07391102.1998.10508209

    authors: Shchelkanov MYu,Starikov NS,Yaroslavtsev IV,Tsvetkov PO,Yudin AN,Denisov MV,Slavsky AA,Vedenov AA,Karamov EV

    更新日期:1998-04-01 00:00:00

  • Binding of raloxifene to human complement fragment 5a (hC5a): a perspective on cytokine storm and COVID19.

    abstract::Human C5a (hC5a), one of the pro-inflammatory glycoproteins of the complement system is known to undergo production hyperdrive in response to stress and infection. hC5a has been associated with the pathogenesis of many chronic and acute diseases, due to its proven ability in triggering the 'cytokine storm', by binding...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章

    doi:10.1080/07391102.2020.1820381

    authors: Mishra R,Behera LM,Rana S

    更新日期:2020-09-15 00:00:00

  • Identification of potential leukocyte antigen-related protein (PTP-LAR) inhibitors through 3D QSAR pharmacophore-based virtual screening and molecular dynamics simulation.

    abstract::Owing to its negative regulatory role in insulin signaling, protein tyrosine phosphatase of leukocyte antigen-related protein (PTP-LAR) was widely thought as a potential drug target for diabetes. Now, it was urgent to search for potential LAR inhibitors targeting diabetes. Initially, the pharmacophore models of LAR in...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章

    doi:10.1080/07391102.2019.1676825

    authors: Du S,Yang B,Wang X,Li WY,Lu XH,Zheng ZH,Ma Y,Wang RL

    更新日期:2020-09-01 00:00:00

  • Global and local structural properties of the principal neutralizing determinant of the HIV-1 envelope protein gp120.

    abstract::The model of spatial structure for the principal neutralizing determinant (PND) of the HIV-1 envelope protein gp120 is proposed in terms of two-dimensional nuclear Overhauser effect (NOE) spectroscopy data. To build the model, the NMR-based theoretical conformational analysis of synthetic PND peptides of length 40, 24...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章

    doi:10.1080/07391102.1999.10508303

    authors: Andrianov AM

    更新日期:1999-02-01 00:00:00

  • A preliminary structure for the DNA binding protein from bacteriophage IKe.

    abstract::A modelling procedure has been utilized to obtain a preliminary three-dimensional structural model for the bacteriophage IKe DNA binding protein (IKe-DBP) based on the known high resolution X-ray diffraction structure of a functionally related protein (G5BP) from bacteriophage fd. The degree of structural homology obs...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章

    doi:10.1080/07391102.1987.10507683

    authors: Brayer GD

    更新日期:1987-04-01 00:00:00

  • Spectroscopic, biological, and molecular modeling studies on the interactions of [Fe(III)-meloxicam] with G-quadruplex DNA and investigation of its release from bovine serum albumin (BSA) nanoparticles.

    abstract::The guanine-rich sequence, specifically in DNA, telomeric DNA, is a potential target of anticancer drugs. In this work, a mononuclear Fe(III) complex containing two meloxicam ligands was synthesized as a G-quadruplex stabilizer. The interaction between the Fe(III) complex and G-quadruplex with sequence of 5'-G3(T2AG3)...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章

    doi:10.1080/07391102.2014.1003195

    authors: Ebrahimi M,Khayamian T,Hadadzadeh H,Sayed Tabatabaei BE,Jannesari Z,Khaksar G

    更新日期:2015-01-01 00:00:00

  • Metal binding and conformational studies of the calcium binding domain of NADPH oxidase 5 reveal its similarity and difference to calmodulin.

    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

    pub_type: 杂志文章

    doi:10.1080/07391102.2019.1633409

    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

  • An in-silico analysis of ivermectin interaction with potential SARS-CoV-2 targets and host nuclear importin α.

    abstract::Ivermectin (IVM) is a broad-spectrum antiparasitic agent, having inhibitory potential against wide range of viral infections. It has also been found to hamper SARS-CoV-2 replication in vitro, and its precise mechanism of action against SARS-CoV-2 is yet to be understood. IVM is known to interact with host importin (IM...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章

    doi:10.1080/07391102.2020.1841028

    authors: Azam F,Taban IM,Eid EEM,Iqbal M,Alam O,Khan S,Mahmood D,Anwar MJ,Khalilullah H,Khan MU

    更新日期:2020-11-02 00:00:00

  • 7-Azido-actinomycin D: a photoaffinity probe of the sequence specificity of DNA binding by actinomycin D.

    abstract::Actinomycin D (ActD) is a DNA-binding antitumor antibiotic that appears to act in vivo by inhibiting RNA polymerase. The mechanism of DNA binding of ActD has attracted much attention because of its strong preference for 5'-dGpdC-3' sequences. Binding is thought to involve intercalation of the tricyclic aromatic phenox...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章

    doi:10.1080/07391102.1989.10508509

    authors: Rill RL,Marsch GA,Graves DE

    更新日期:1989-12-01 00:00:00

  • Discrimination between A-type and B-type conformations of double helical nucleic acid fragments in solution by means of two-dimensional nuclear Overhauser experiments.

    abstract::The solution structure of two double helical nucleic acid fragments, viz, r(CGCGCG) and d(CGCGCG), was probed by means of two-dimensional nuclear Overhauser effect spectroscopy. The two compounds were selected as models for the A-type and B-type double helical conformations, respectively, and it is shown that for each...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章

    doi:10.1080/07391102.1984.10507572

    authors: Haasnoot CA,Westerink HP,van der Marel GA,van Boom JH

    更新日期:1984-10-01 00:00:00

  • Molecular modeling study of the norfloxacin-DNA complex.

    abstract::Molecular modeling and molecular dynamics were performed to investigate the interaction of norfloxacin with the DNA oligonucleotide 5'-d(ATACGTAT)(2). Eight quinolone-DNA binding structures were built by molecular modeling on the basis of experimental results. A 100ps molecular dynamics calculation was carried out on ...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章

    doi:10.1080/07391102.2002.10506811

    authors: Lee HM,Kim JK,Kim SK

    更新日期:2002-06-01 00:00:00

  • Curcumin-silica nanocomplex preparation, hemoglobin and DNA interaction and photocytotoxicity against melanoma cancer cells.

    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

    pub_type: 杂志文章

    doi:10.1080/07391102.2020.1802342

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

    更新日期:2020-08-07 00:00:00

  • Aqueous hydration of nucleic acid constituents: Monte Carlo computer simulation studies.

    abstract::Monte Carlo computer simulations were performed on dilute aqueous solutions of thymine, cytosine, uracil, adenine, guanine, the dimethyl phosphate anion in the gauche-gauche conformation and a ribose and deoxyribose derivative. The aqueous hydration of each molecule was analysed in terms of quasi-component distributio...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章,评审

    doi:10.1080/07391102.1984.10507565

    authors: Beveridge DL,Maye PV,Jayaram B,Ravishanker G,Mezei M

    更新日期:1984-10-01 00:00:00

  • Hydrolases: the correlation between informational structure and the catalytic sites organization.

    abstract::The novel method allowing identification of protein structure elements responsible for catalytic activity manifestation is proposed. Structural organization of various hydrolases was studied using the ANIS (ANalysis of Informational Structure) method. ANIS allows to reveal a hierarchy of the ELements of Information St...

    journal_title:Journal of biomolecular structure & dynamics

    pub_type: 杂志文章

    doi:10.1080/07391102.2008.10507202

    authors: Nekrasov AN,Zinchenko AA

    更新日期:2008-04-01 00:00:00

  • Position and orientation of gallated proanthocyanidins in lipid bilayer membranes: influence of polymerization degree and linkage type.

    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

    pub_type: 杂志文章

    doi:10.1080/07391102.2017.1369163

    authors: Zhu W,Khalifa I,Peng J,Li C

    更新日期:2018-08-01 00:00:00