Molecular docking dynamics (33 résultats)

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Taschenbuch. Etat : Neu. An in-silico study of tacrine derivatives potency against Alzheimer | An exploratory study using 3D-QSAR, ADME-Toxicity predictions, molecular docking and molecular dynamics investigations | Mohamed El Fadili (u. a.) | Taschenbuch | Englisch | 2024 | LAP LAMBERT Academic Publishing | EAN 9786207639045 | Verantwortliche Person für die EU: preigu GmbH & Co. KG, Lengericher Landstr. 19, 49078 Osnabrück, mail[at]preigu[dot]de | Anbieter: preigu.…

Taschenbuch. Etat : Neu. HIV1 Nef binding to hTE8 protein: insights from computational biology | Homology modeling, virtual protein-protein docking and Molecular Dynamics Simulation | Antonio Pozzo | Taschenbuch | 84 S. | Englisch | 2012 | LAP LAMBERT Academic Publishing | EAN 9783848440344 | Verantwortliche Person für die EU: BoD - Books on Demand, In de Tarpen 42, 22848 Norderstedt, info[at]bod[dot]de | Anbieter: preigu.…

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Taschenbuch. Etat : Neu. Eco friendly Piperazine: Molecular Docking Analysis, Molecular Dynamics | Piperazine Hydrazone, Molecular Docking Analysis, Molecular Dynamic, Bacteria Activity | Neslihan Özbek (u. a.) | Taschenbuch | Englisch | 2025 | LAP LAMBERT Academic Publishing | EAN 9786209052132 | Verantwortliche Person für die EU: SIA OmniScriptum Publishing, Brivibas Gatve 197, 1039 RIGA, LETTLAND, customerservice[at]vdm-vsg[dot]de | Anbieter: preigu.…

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Taschenbuch. Etat : Neu. Design of new selective inhibitors of HCV NS5B | ANN-QSAR studies, molecular docking, ADMET predictions and molecular dynamics of isothiazole derivatives | Fattouche Maroua (u. a.) | Taschenbuch | Englisch | 2025 | Scholars' Press | EAN 9783639665376 | Verantwortliche Person für die EU: SIA OmniScriptum Publishing, Brivibas Gatve 197, 1039 RIGA, LETTLAND, customerservice[at]vdm-vsg[dot]de | Anbieter: preigu.…

Taschenbuch. Etat : Neu. nach der Bestellung gedruckt Neuware - Printed after ordering - Tacrine was originally used as a palliative treatment for Alzheimer's disease (AD). But early applications soon revealed a number of its side effects on human health. That's why we decided to examine the effectiveness of novel tacrine derivatives known for their potent inhibition of GluN2B-NMDA receptors, to discover the leading candidates for treating AD in terms of safety and molecular stability towards NMDA receptors. As a result, CoMFA and CoMSIA models were generated using 3D-QSAR study, indicating that Electrostatic, Hydrophobic, and Steric fields have a vital function in the NMDAR-antagonizing activities. The pharmacokinetics properties of in-silico ADME-Toxicity confirm the safety of C24 and C27 compounds, which were discovered to be free from any skin allergy toxicity and hepatotoxic effects, and would be able to passively break through the blood-brain barrier and ultimately penetrate the central nervous system with a good level of absorption. Both non-toxic inhibitors interact specifically with the main active sites of NMDA receptor (5EWJ.pdb), with an excellent level of molecular stability during 100 ns of molecular dynamics simulation time.…

Taschenbuch. Etat : Neu. nach der Bestellung gedruckt Neuware - Printed after ordering - Human immunodeficiency virus (HIV) is a lentivirus (a member of the retrovirus family) that causes acquired immunodeficiency syndrome (AIDS), a condition in humans in which the immune system begins to fail, leading to lifethreatening opportunistic infections.HIV-1 Negative factor (Nef) is a protein essential for the metabolism of the virus. Here we investigate the interactions of NEF with one of its targets on infected human cells, the human thioesterase 8 (hTE8) enzyme. Homology modeling, virtual protein-protein docking and Molecular Dynamics Simulation experiments are carried out on the structural models of the enzyme and the complex respectively, with the aim of characterizing the putative interaction region. A plausible, albeit approximate, binding region is identified. The latter help interpret existing site directed mutagenesis data. Our calculations suggest also that the system largescale dynamics change upon complex formation. …

Taschenbuch. Etat : Neu. This item is printed on demand - it takes 3-4 days longer - Neuware -Histone deacetylase 2 (HDAC2) is a key member of the class I histone deacetylase family, which plays a critical role in the epigenetic regulation of gene expression. This enzyme modifies chromatin structure by removing acetyl groups from lysine residues on histone proteins, thereby influencing gene transcription. Although HDAC2 functions in normal cellular processes, it is often overexpressed in various types of cancer and plays a significant role in tumor cell growth, proliferation, and differentiation [1]. As such, HDAC2 is regarded as a promising therapeutic target in cancer treatment.In this study, the binding characteristics of a novel small molecule targeting the HDAC2 enzyme were analyzed in detail. Using computational approaches, molecular docking and molecular dynamics (MD) simulations were conducted to investigate the molecule's binding behavior to the HDAC2 active site. Docking results revealed that the compound binds to the enzyme's active site with high affinity, forming hydrogen bonds and hydrophobic interactions with critical amino acid residues. 96 pp. Englisch.…

Taschenbuch. Etat : Neu. nach der Bestellung gedruckt Neuware - Printed after ordering - In this study, a QSAR investigation was carried out on a set of thirty-eight isothiazole derivatives targeting NS5B inhibition and thus the treatment of hepatitis C virus (HCV). The research methodology used various statistical techniques, including multiple linear regression (MLR) and artificial neural networks (ANN), to develop models that were satisfactory in terms of internal and external validation parameters, indicating their reliability in predicting the activity of new inhibitors. As a result, a series of potent NS5B inhibitors were designed and their inhibitory potential was confirmed by molecular docking simulations. In addition, these newly formulated compounds exhibited favourable ADMET characteristics, with molecular dynamics studies revealing a stable energy state and dynamic equilibrium. Our work highlights the importance of NS5B inhibition for the treatment of HCV.…

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Taschenbuch. Etat : Neu. nach der Bestellung gedruckt Neuware - Printed after ordering - Histone deacetylase 2 (HDAC2) is a key member of the class I histone deacetylase family, which plays a critical role in the epigenetic regulation of gene expression. This enzyme modifies chromatin structure by removing acetyl groups from lysine residues on histone proteins, thereby influencing gene transcription. Although HDAC2 functions in normal cellular processes, it is often overexpressed in various types of cancer and plays a significant role in tumor cell growth, proliferation, and differentiation [1]. As such, HDAC2 is regarded as a promising therapeutic target in cancer treatment.In this study, the binding characteristics of a novel small molecule targeting the HDAC2 enzyme were analyzed in detail. Using computational approaches, molecular docking and molecular dynamics (MD) simulations were conducted to investigate the molecule's binding behavior to the HDAC2 active site. Docking results revealed that the compound binds to the enzyme's active site with high affinity, forming hydrogen bonds and hydrophobic interactions with critical amino acid residues.…

Taschenbuch. Etat : Neu. nach der Bestellung gedruckt Neuware - Printed after ordering - Theoretical and computational chemistry methods were used for further investigation of the molecular structures of the compounds whose structures were elucidated by spectroscopic analyses. These methods included a range of features such as geometrical optimisations, molecular electrostatic potential maps (MEP), Mulliken, ESP, Hirshfeld and Gasteiger charge densities and Frontier orbitals (HOMO-LUMO) features.These calculations were performed using Density Functional Theory (DFT) and the B3LYP theorem and the 6-31G(d, p) basis set were used.this study offers a comprehensive approach that encompasses the synthesis, characterization, and detailed examination of the molecular structures of complex compounds. Furthermore, it includes computational chemistry methods to assess the potential biological activities of these compounds. This work represents a comprehensive approach aimed at generating significant results in both the fields of chemistry and biology.…

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Taschenbuch. Etat : Neu. This item is printed on demand - Print on Demand Titel. Neuware -Histone deacetylase 2 (HDAC2) is a key member of the class I histone deacetylase family, which plays a critical role in the epigenetic regulation of gene expression. This enzyme modifies chromatin structure by removing acetyl groups from lysine residues on histone proteins, thereby influencing gene transcription. Although HDAC2 functions in normal cellular processes, it is often overexpressed in various types of cancer and plays a significant role in tumor cell growth, proliferation, and differentiation [1]. As such, HDAC2 is regarded as a promising therapeutic target in cancer treatment.In this study, the binding characteristics of a novel small molecule targeting the HDAC2 enzyme were analyzed in detail. Using computational approaches, molecular docking and molecular dynamics (MD) simulations were conducted to investigate the molecule's binding behavior to the HDAC2 active site. Docking results revealed that the compound binds to the enzyme's active site with high affinity, forming hydrogen bonds and hydrophobic interactions with critical amino acid residues.VDM Verlag, Dudweiler Landstraße 99, 66123 Saarbrücken 96 pp. Englisch.…

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Buch. Etat : Neu. This item is printed on demand - it takes 3-4 days longer - Neuware -This book clearly explains the principles of in silico tools of molecular docking and molecular dynamics. It provides examples of algorithms and procedures proposed by different software programs for visualizing and identifying potential interactions in complexes of biochemical interest. The book is structured in six chapters, each of which discusses different molecular simulation methodologies and provides concrete examples of complexes interactions. In each chapter authors give an overview of the treated subject, a description of the methodologies used, and a discussion of the results. The authors describe computational ways to achieve a rational design of bioactive compounds with various therapeutic applications, including antitumoral agents, antitubercular drugs, nonsteroidal anti-inflammatory drugs, and radiopharmaceuticals. 100 pp. Englisch.…

Gebunden. Etat : New. Dieser Artikel ist ein Print on Demand Artikel und wird nach Ihrer Bestellung fuer Sie gedruckt. KlappentextrnrnThis book clearly explains the principles of in silico tools of molecular docking and molecular dynamics. It provides examples of algorithms and procedures proposed by different software programs for visualizing and identifying po.…