Multiple molecular targets mediated antioxidant activity, molecular docking, ADMET, QSAR and bioactivity studies of halo substituted urea derivatives of α-Methyl-l-DOPA.
Sign Up to like & getrecommendations! Published in 2020 at "Bioorganic chemistry"
DOI: 10.1016/j.bioorg.2020.103708
Abstract: A series of novel α-methyl-l-DOPA urea derivatives viz., 3-(3,4-dihydroxyphenyl)-2-methyl-2-(3-halo/trifluoromethyl substituted phenyl ureido)propanoic acids (6a-e) have been synthesized from the reaction of α-methyl-l-DOPA (3) with various aryl isocyanates (4a-e) by using triethylamine (5, TEA) as a… read more here.
Keywords: antioxidant activity; docking admet; urea derivatives; methyl dopa ... See more keywords
3D-QSAR, docking and ADMET properties of aurone analogues as antimalarial agents
Sign Up to like & getrecommendations! Published in 2020 at "Heliyon"
DOI: 10.1016/j.heliyon.2020.e03580
Abstract: The development of multi-resistant strains of plasmodium parasite has become a global problem, therefore, the discovery of new antimalarial agents is the only available solution. In order to improve and propose new compounds with antimalarial… read more here.
Keywords: qsar docking; docking admet; admet properties; antimalarial agents ... See more keywords
Physicochemical, spectral, molecular docking and ADMET studies of Bisphenol analogues; A computational approach
Sign Up to like & getrecommendations! Published in 2021 at "Informatics in Medicine Unlocked"
DOI: 10.1016/j.imu.2021.100706
Abstract: Abstract Bisphenols are widely used in polymer and packaging industries. But they are contaminating the environment and food chain by degradation, particularly affecting to the human endocrine system. Herein, we have investigated the physicochemical, spectral,… read more here.
Keywords: spectral molecular; admet studies; bisphenol analogues; docking admet ... See more keywords
2D and 3D-QSAR, molecular docking and ADMET properties in silico studies of azaaurones as antimalarial agents
Sign Up to like & getrecommendations! Published in 2020 at "New Journal of Chemistry"
DOI: 10.1039/c9nj05767f
Abstract: Malaria persists as the most infectious vector-borne disease in the world. The inhibition of the mitochondrial respiratory chain enzyme cytochrome bc1 has become the major focus as a molecular target in malarial parasites. Azaaurone derivatives… read more here.
Keywords: docking admet; admet properties; test; properties silico ... See more keywords
Drug likeness, targets, molecular docking and ADMET studies for some indolizine derivatives.
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DOI: 10.1691/ph.2018.8061
Abstract: The aim of this work was to investigate the biomolecular targets for a library of indolizines, study their molecular properties, drug likeness, target prediction, performing docking studies and exploring their ADMET profile in search for… read more here.
Keywords: likeness targets; docking admet; drug likeness; drug ... See more keywords