Browsing by Subject "Molecular modelling"
Now showing items 1-10 of 13
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4-(3-Nitrophenyl)thiazol-2-ylhydrazone derivatives as antioxidants and selective hMAO-B inhibitors: synthesis, biological activity and computational analysis
(Taylor & Francis, 2019)A new series of 4-(3-nitrophenyl)thiazol-2-ylhydrazone derivatives were designed, synthesised, and evaluated to assess their inhibitory effect on the human monoamine oxidase (hMAO) A and B isoforms. Different (un)substituted ... -
Benzo[b]tiophen-3-ol derivatives as effective inhibitors of human monoamine oxidase: design, synthesis, and biological activity
(Taylor & Francis, 2019)A series of benzo[b]thiophen-3-ols were synthesised and investigated as potential human monoamine oxidase (hMAO) inhibitors in vitro as well as ex vivo in rat cortex synaptosomes by means of evaluation of 3,4-dihydroxyphenylacetic ... -
Design, synthesis, docking studies and monoamine oxidase inhibition of a small library of 1-acetyl- and 1-thiocarbamoyl-3,5-diphenyl-4,5-dihydro-(1H)-pyrazoles
(MDPI, 2019)New N-acetyl/N-thiocarbamoylpyrazoline derivatives were designed and synthesized in high yields to assess their inhibitory activity and selectivity against human monoamine oxidase A and B. The most important chiral ... -
Experimental and DFT investigation of the 1-octene metathesis reaction mechanism with the Grubbs 1 precatalyst
(Elsevier, 2006)Using density functional theory the metathesis reactions of 1-octene in the presence of Grubbs 1 [RuCl2(PCy3)2( CHPh)] is investigated. At the GGA-PW91/DNP level, the complete geometry optimization and the activation ... -
Exploring 4-substituted-2-thiazolylhydrazones from 2-, 3-, and 4-acetylpyridine as selective and reversible hMAO-B inhibitors
(Elsevier, 2013)A series of 4-substituted-2-thiazolylhydrazone derivatives have been synthesized and tested in vitro for their human monoamine oxidase (hMAO) A and B inhibitory activity. Our findings confirmed that the substitution at ... -
An investigation of plant derived compounds as inhibitors of monoamine oxidase
(North-West University (South-Africa). Potchefstroom Campus, 2019)Computational chemistry, among other things, elucidates possible drug-molecular target interactions when an algorithm is run on a molecular modelling program. Although it is just a projection of reality, it enables researchers ... -
Modelling and synthesis of alicyclic bidentate n– and o chelating ligands
(North-West University, 2009)The well-defined ruthenium-carbene complexes reported by Grubbs and co-workers were the first ruthenium catalysts to show good activity and selectivity in metathesis of acyclic and cyclic olefins. Unfortunately the use of ... -
Molecular modelling of tantalum in an aqueous phase
(SAIMM, 2017)The transition metals tantalum (Ta) and niobium (Nb) are of significant importance, for example in the nuclear energy sector where they are used as cladding materials, as well as in capacitors and specialized materials. For ... -
Molecular modelling of the hydrolysis of tantalum and niobium pentafluoride
(Trans Tech Publications, 2014)Tantalum (Ta) and niobium (Nb) are two metals with similar chemical and physical properties and are found together in nature. One form of Ta is tantalum pentafluoride, which is stable in reducing environments, is corrosive ... -
Molecular modelling study of alkene metathesis with phosphine ligated Grubbs-type precatalysts
(North-West University, 2014)In this study, an attempt was made to identify the electronic and steric properties of the precatalyst ligands that determine the characteristics of phosphine ligated Grubbs-type precatalysts for alkene metathesis by means ...
