A pharmacoinformatic approach on Cannabinoid receptor 2 (CB2) and different small molecules: Homology modelling, molecular docking, MD simulations, drug designing and ADME analysis
Sign Up to like & getrecommendations! 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
Synthesis, modelling and molecular docking of new 5-arylazo-2-chloroacetamido thiazole derivatives as antioxidant agent
Sign Up to like & getrecommendations! 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
DFT Modelling of Molecular Structure, Vibrational and UV-Vis Absorption Spectra of T-2 Toxin and 3-Deacetylcalonectrin
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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