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   Articles with "modelling molecular" as a keyword



A pharmacoinformatic approach on Cannabinoid receptor 2 (CB2) and different small molecules: Homology modelling, molecular docking, MD simulations, drug designing and ADME analysis

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recommendations! Published in 2019 at "Computational biology and chemistry"

DOI: 10.1016/j.compbiolchem.2018.11.013

Abstract: CB2 receptor belongs to the family of G-protein coupled receptors (GPCRs), which extensively controls a range of pointer transduction. CB2 plays an essential role in the immune system. It also associates in the pathology of… read more here.

Keywords: analysis; modelling molecular; drug; homology modelling ... See more keywords
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Synthesis, modelling and molecular docking of new 5-arylazo-2-chloroacetamido thiazole derivatives as antioxidant agent

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recommendations! Published in 2020 at "Journal of Molecular Structure"

DOI: 10.1016/j.molstruc.2020.127712

Abstract: Abstract The reactions for 5-arylazo-2-chloroacetamido-4-methylthiazole with various 2-mercaptobenzothiazole and malononitrile were afforded the corresponding thiobenzothiazolyl and amino-pyrrolidinone derivatives, respectively. The prepared 4-methyl-5-(phenylarylazo)thiazol-2-yl derivatives have been elucidated by spectral performances (FT-IR, 1HNMR and MS) and elemental… read more here.

Keywords: docking new; synthesis modelling; modelling molecular; arylazo chloroacetamido ... See more keywords

Normative modelling of molecular-based functional circuits captures clinical heterogeneity transdiagnostically in psychiatric patients

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recommendations! Published in 2024 at "Communications Biology"

DOI: 10.1038/s42003-024-06391-3

Abstract: Advanced methods such as REACT have allowed the integration of fMRI with the brain’s receptor landscape, providing novel insights transcending the multiscale organisation of the brain. Similarly, normative modelling has allowed translational neuroscience to move… read more here.

Keywords: based functional; molecular based; normative modelling; modelling molecular ... See more keywords

Identification of a novel and high affinity MIF inhibitor via structure-based pharmacophore modelling, molecular docking, molecular dynamics simulations, and biological evaluation

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recommendations! Published in 2025 at "Journal of Enzyme Inhibition and Medicinal Chemistry"

DOI: 10.1080/14756366.2025.2501378

Abstract: Abstract Macrophage migration inhibitory factor (MIF) plays a crucial role in disrupting immune homeostasis and was overexpressed in immune cells. The inhibitors of MIF inhibit the release of inflammatory factors to treat sepsis. Herein, a… read more here.

Keywords: based pharmacophore; mif; molecular docking; pharmacophore modelling ... See more keywords

DFT Modelling of Molecular Structure, Vibrational and UV-Vis Absorption Spectra of T-2 Toxin and 3-Deacetylcalonectrin

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recommendations! Published in 2022 at "Materials"

DOI: 10.3390/ma15020649

Abstract: This paper discusses the applicability of optical and vibrational spectroscopies for the identification and characterization of the T-2 mycotoxin. Vibrational states and electronic structure of the T-2 toxin molecules are simulated using a density-functional quantum-mechanical… read more here.

Keywords: toxin; molecular structure; structure; dft modelling ... See more keywords