Molecular Modelling Approaches for the Analysis of Histamine Receptors and Their Interaction with Ligands.
Sign Up to like & getrecommendations! Published in 2017 at "Handbook of experimental pharmacology"
DOI: 10.1007/164_2016_113
Abstract: Several experimental techniques to analyse histamine receptors are available, e.g. pharmacological characterisation of known or new compounds by different types of assays or mutagenesis studies. To obtain insights into the histamine receptors on a molecular… read more here.
Keywords: dynamic simulations; modelling approaches; histamine receptors; molecular modelling ... See more keywords
Methods for Molecular Modelling of Protein Complexes.
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DOI: 10.1007/978-1-0716-1406-8_3
Abstract: Biological processes are often mediated by complexes formed between proteins and various biomolecules. The 3D structures of such protein-biomolecule complexes provide insights into the molecular mechanism of their action. The structure of these complexes can… read more here.
Keywords: protein; complexes methods; methods molecular; molecular modelling ... See more keywords
Molecular Modelling of Peptide-Based Materials for Biomedical Applications.
Sign Up to like & getrecommendations! Published in 2017 at "Advances in experimental medicine and biology"
DOI: 10.1007/978-3-319-66095-0_3
Abstract: The molecular-level interactions between peptides and medically-relevant biomaterials, including nanoparticles, have the potential to advance technologies aimed at improving performance for medical applications including tissue implants and regenerative medicine. Peptides can possess materials-selective non-covalent adsorption… read more here.
Keywords: medicine; medical implant; peptide based; molecular modelling ... See more keywords
Molecular modelling and computational studies of peptide diphenylalanine nanotubes, containing waters: structural and interactions analysis
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-022-05074-2
Abstract: The work is devoted to computer studies of the structural and physical properties of such self-organizing structures as peptide nanotubes (PNT) based on diphenylalanine (FF) dipeptide with different initial isomers of the left (L-FF) and… read more here.
Keywords: water molecules; analysis; molecular modelling; modelling computational ... See more keywords
Instrumental analysis and molecular modelling of inclusion complexes containing artesunate
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Thermal Analysis and Calorimetry"
DOI: 10.1007/s10973-020-09975-3
Abstract: A series of five guest–host inclusion complexes containing the antimalarial and anticancer agent artesunate (ATS) were obtained and characterized in the present study. Different cyclodextrins (CDNs) were used as hosts [α-cyclodextrin (CDN 1 ), β-cyclodextrin… read more here.
Keywords: cyclodextrin; cyclodextrin cdn; analysis; complexes containing ... See more keywords
Molecular modelling, synthesis and antimicrobial evaluation of benzimidazole nucleoside mimetics.
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DOI: 10.1016/j.bioorg.2021.105227
Abstract: A series of new N-1-(β-d-ribofuranosyl) benzimidazole derivatives has been designed using in silico methods and synthesized as probable antimicrobial agents. Further, the compounds were assessed for their antibacterial and antifungal activity. Antibacterial screening was done… read more here.
Keywords: modelling synthesis; evaluation; synthesis antimicrobial; molecular modelling ... See more keywords
Molecular modelling and quantum mechanical calculations of the hydration free energy of buckminsterfullerene
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DOI: 10.1016/j.cplett.2017.03.044
Abstract: Abstract The hydration free energy Δ G s of fullerene C60 has been determined using the quantum mechanical polarizable continuum model, microscopic free energy perturbation molecular dynamics (FEP/MD) techniques and compilation of known experimental data.… read more here.
Keywords: energy; hydration free; model; molecular modelling ... See more keywords
Structural and molecular modelling studies reveal a new mechanism of action of chloroquine and hydroxychloroquine against SARS-CoV-2 infection
Sign Up to like & getrecommendations! Published in 2020 at "International Journal of Antimicrobial Agents"
DOI: 10.1016/j.ijantimicag.2020.105960
Abstract: ABSTRACT The recent emergence of the novel pathogenic SARS-coronavirus 2 (SARS-CoV-2) is responsible for a worldwide pandemic. Given the global health emergency, drug repositioning is the most reliable option to design an efficient therapy for… read more here.
Keywords: new mechanism; structural molecular; clq; molecular modelling ... See more keywords
Enantioselective recognition of sutezolid by cyclodextrin modified non‐aqueous capillary electrophoresis and explanation of complex formation by means of infrared spectroscopy, NMR and molecular modelling
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Pharmaceutical and Biomedical Analysis"
DOI: 10.1016/j.jpba.2019.02.033
Abstract: Graphical abstract Figure. No Caption available. HighlightsCD‐NACE enantioseparation of sutezolid, linezolid and its precursor.Enantiospecific host:guest interactions by spectroscopic approach, FT‐IR, NMR.Molecular modelling were investigated to provide information about complex formation. ABSTRACT A method for the… read more here.
Keywords: bgr; cyclodextrin; complex formation; spectroscopy ... See more keywords
Experimental and molecular modelling study of beta zeolite as drug delivery system
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DOI: 10.1016/j.micromeso.2021.111152
Abstract: Abstract The theoretical and experimental study of the use of beta-type zeolite as a carrier for the isoniazid drug was evaluated. For that, the study of adsorption isotherm was carried out to understand aspects of… read more here.
Keywords: molecular modelling; zeolite drug; experimental molecular; drug ... See more keywords
DNA interaction, docking, molecular modelling and biological studies of o-Vanillin derived Schiff base metal complexes
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2019.02.093
Abstract: Abstract In the present studies, [Cu(ABOVL)]1, [Co(ABOVL)]2, [Cr (ABOVL)]3, and [Zn (ABOVL)]4 complexes were prepared where ABOVL is the condensation product of 2-hydroxy-3-methoxybenzaldehyde (o-Vanillin) and (2-aminophenyl)methanol (2-aminobenzylalcohol). To characterize ABOVL and its metal complexes standard… read more here.
Keywords: molecular modelling; abovl abovl; dna; metal complexes ... See more keywords