Wun Fui Mark-Lee
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View article: Probing Curcumin Reactive Conformers in Keto-enol Tautomerization Enhanced by Clustering with t-SNE
Probing Curcumin Reactive Conformers in Keto-enol Tautomerization Enhanced by Clustering with t-SNE Open
The extensive conformational space of flexible molecules poses a significant challenge for predicting chemical reactivity through quantum chemical methods. For curcumin, whose keto–enol tautomerization is crucial to its biological activity…
View article: Taguchi-assisted multi-response improved simultaneous nanocellulose and sugar production from microcrystalline cellulose derived from raw oil palm leaves
Taguchi-assisted multi-response improved simultaneous nanocellulose and sugar production from microcrystalline cellulose derived from raw oil palm leaves Open
Enzymatic treatment on lignocellulosic biomass has become a trend in preparing nanocellulose (NC), but the process must be optimized to guarantee high production yield and crystallinity. This study offers insights into an innovative protoc…
View article: Effects of emulsified and non-emulsified palm tocotrienol on bone and joint health in ovariectomised rats with monosodium iodoacetate-induced osteoarthritis
Effects of emulsified and non-emulsified palm tocotrienol on bone and joint health in ovariectomised rats with monosodium iodoacetate-induced osteoarthritis Open
Postmenopausal women are susceptible to osteoporosis and osteoarthritis. Tocotrienol, a bone-protective nutraceutical, is reported to prevent osteoarthritis in male rats. However, its efficacy on joint health in oestrogen deficiency has no…
View article: Effects of E’Jiao on Skeletal Mineralisation, Osteocyte and WNT Signalling Inhibitors in Ovariectomised Rats
Effects of E’Jiao on Skeletal Mineralisation, Osteocyte and WNT Signalling Inhibitors in Ovariectomised Rats Open
E’Jiao is a traditional Chinese medicine derived from donkey skin. E’Jiao is reported to suppress elevated bone remodelling in ovariectomised rats but its mechanism of action is not known. To bridge this research gap, the current study aim…
View article: Impact of Hydrogen Coverage Trend on Methyl Formate Adsorption on MoS<sub>2</sub> Surface: A First Principles Study
Impact of Hydrogen Coverage Trend on Methyl Formate Adsorption on MoS<sub>2</sub> Surface: A First Principles Study Open
Adsorbates coverage plays a crucial role in a catalysis reaction. In hydrodeoxygenation (HDO), which involves high hydrogen pressure, hydrogen coverage on the surface may affect the adsorption of other adsorbates. The HDO is used in green …
View article: First-Principles Study of Solvent Polarity Effects in the Menshutkin Reaction
First-Principles Study of Solvent Polarity Effects in the Menshutkin Reaction Open
View article: Theoretical Study of the Stability of Acetylcholine Based on Molecular Orbital Theory using Density Functional Theory
Theoretical Study of the Stability of Acetylcholine Based on Molecular Orbital Theory using Density Functional Theory Open
Some molecules in nature have a positive or negative charge. One such molecule is acetylcholine. Acetylcholine is a positively charged molecule that is responsible for Alzheimer's disease. This study evaluated acetylcholine through six sim…
View article: CCDC 2169203: Experimental Crystal Structure Determination
CCDC 2169203: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Crystal structure of 2-(1<i>H</i>-pyrazol-3-yl-κ<i>N</i>)pyridine-<i>κN</i>-bis(2-(2,4-difluorophenyl)pyridinato-<i>κ</i> <sup>2</sup> <i>C</i>,<i>N</i>)iridium(III) sesquihydrate, C<sub>30</sub>H<sub>18</sub>F<sub>4</sub>IrN<sub>5</sub>·1.5[H<sub>2</sub>O]
Crystal structure of 2-(1<i>H</i>-pyrazol-3-yl-κ<i>N</i>)pyridine-<i>κN</i>-bis(2-(2,4-difluorophenyl)pyridinato-<i>κ</i> <sup>2</sup> <i>C</i>,<i>N</i>)iridium(III) sesquihydrate, C<sub>30</sub>H<sub>18</sub>F<sub>4</sub>IrN<sub>5</sub>·1.5[H<sub>2</sub>O] Open
C 30 H 18 F 4 IrN 5 ·1.5[H 2 O], tetragonal, I 4 1 / a (no. 88), a = 37.5562(5) Å, b = 37.5562(5) Å, c = 9.2031(2) Å, V = 12980.7(4) Å 3 , Z = 16, R gt ( F ) = 0.0312, wR ref ( F 2 ) = 0.1166, T = 300(2) K.
View article: Synthesis, Molecular Docking, and Antimalarial Activity of Hybrid 4-Aminoquinoline-pyrano[2,3-c]pyrazole Derivatives
Synthesis, Molecular Docking, and Antimalarial Activity of Hybrid 4-Aminoquinoline-pyrano[2,3-c]pyrazole Derivatives Open
Widespread resistance of Plasmodium falciparum to current artemisinin-based combination therapies necessitate the discovery of new medicines. Pharmacophoric hybridization has become an alternative for drug resistance that lowers the risk o…
View article: CCDC 2057970: Experimental Crystal Structure Determination
CCDC 2057970: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Crystal structure of ethyl-2-(3-benzoylthioureido)propanoate, C<sub>13</sub>H<sub>16</sub>N<sub>2</sub>O<sub>3</sub>S
Crystal structure of ethyl-2-(3-benzoylthioureido)propanoate, C<sub>13</sub>H<sub>16</sub>N<sub>2</sub>O<sub>3</sub>S Open
C 13 H 16 N 2 O 3 S, triclinic, P 1 ‾ $P\bar{1}$ (no. 2), a = 8.1998(4) Å, b = 9.1320(4) Å, c = 10.7062(6) Å, α = 106.183(5)°, β = 111.506(5)°, γ = 97.589(4)°, V = 691.27(7) Å 3 , Z = 2, R gt ( F ) = 0.0346, wR ref ( F 2 ) = 0.0957, …
View article: CCDC 1985469: Experimental Crystal Structure Determination
CCDC 1985469: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1991706: Experimental Crystal Structure Determination
CCDC 1991706: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1991705: Experimental Crystal Structure Determination
CCDC 1991705: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1991707: Experimental Crystal Structure Determination
CCDC 1991707: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Insight into Positional Isomerism of N-(Benzo[d]thiazol-2-yl)-o/m/p-Nitrobenzamide: Crystal Structure, Hirshfeld Surface Analysis and Interaction Energy
Insight into Positional Isomerism of N-(Benzo[d]thiazol-2-yl)-o/m/p-Nitrobenzamide: Crystal Structure, Hirshfeld Surface Analysis and Interaction Energy Open
The functionalization of N-(benzo[d]thiazol-2-yl)benzamide with a nitro (NO2) substituent influences the solid-state arrangement, absorption and fluorescence properties of these compounds. Each of these compounds crystallised in a differen…
View article: Crystal structure of 1-[3-(trifluoromethyl)cinnamoyl]-3-(pyridin-2-yl-κ<i>N</i>)pyrazole-κ<sup>2</sup> <i>N</i>-bis(2-phenylpyridinato-k<sup>2</sup> <i>C</i>,<i>N</i>)iridium(III) hexafluorophosphate complex, [C<sub>40</sub>H<sub>28</sub>F<sub>3</sub>IrN<sub>5</sub>O]PF<sub>6</sub>
Crystal structure of 1-[3-(trifluoromethyl)cinnamoyl]-3-(pyridin-2-yl-κ<i>N</i>)pyrazole-κ<sup>2</sup> <i>N</i>-bis(2-phenylpyridinato-k<sup>2</sup> <i>C</i>,<i>N</i>)iridium(III) hexafluorophosphate complex, [C<sub>40</sub>H<sub>28</sub>F<sub>3</sub>IrN<sub>5</sub>O]PF<sub>6</sub> Open
[C 40 H 28 F 3 IrN 5 O]PF 6 , monoclinic, P 2 1 / c (no. 14), a = 20.2282(19) Å, b = 14.5095(11) Å, c = 12.6091(10) Å, β = 96.937(3)°, V = 3673.7(5) Å 3 , Z = 4, R gt (F) = 0.0498, wR ref (F 2 ) = 0.1250, T = 107(2) K.
View article: Synthesis, Structure and DFT Study of a Rhenium(I) Pyridylpyrazole Complex as a Potential Photocatalyst for CO2 Reduction
Synthesis, Structure and DFT Study of a Rhenium(I) Pyridylpyrazole Complex as a Potential Photocatalyst for CO2 Reduction Open
The Re(I) complex, [Re(PyPzH) (CO) 3 Cl] where pyridine, was successfully synthesised and characterised with an infrared (IR), ultraviolet-visible (UV-Vis), 1 H and 13 C nuclear magnetic resonance (NMR) spectroscopies and X-ray crystallogr…
View article: Experimental and DFT Investigation on the Influence of Electron Donour/Acceptor on the Hydrogen Bonding Interactions of 1-(1,3-Benzothiazol-2-yl)-3-(R-benzoylthiourea)
Experimental and DFT Investigation on the Influence of Electron Donour/Acceptor on the Hydrogen Bonding Interactions of 1-(1,3-Benzothiazol-2-yl)-3-(R-benzoylthiourea) Open
The presence of two different chromophores in benzothiazole molecule namely benzothiazole and aromatic rings lead to interesting chemical and biological properties that attract more researches on the compounds.Three new benzothiazolylbenzo…
View article: Structural and Optical Properties Investigation on H-Bonded 1D Helical Self-Assembly of 1,1-Dibenzyl-3-(2-Bromobenzoyl)thiourea Molecules For Nonlinear Optical Application
Structural and Optical Properties Investigation on H-Bonded 1D Helical Self-Assembly of 1,1-Dibenzyl-3-(2-Bromobenzoyl)thiourea Molecules For Nonlinear Optical Application Open
A benzoylthiourea molecule namely 1,1-dibenzyl-3-(2-bromobenzoyl)thiourea ( 2BrBT) was synthesized and characterized by C, H, N and S elemental, mass spectrometry and spectroscopic analyses (infrared, ultraviolet-visible and nuclear magnet…
View article: A Review on the Effects of Bisphenol A and Its Derivatives on Skeletal Health
A Review on the Effects of Bisphenol A and Its Derivatives on Skeletal Health Open
Bisphenol A (BPA) is an endocrine disruptor which can bind to the oestrogen receptor. It also possesses oestrogenic, antiandrogenic, inflammatory and oxidative properties. Since bone responds to changes in sex hormones, inflammatory and ox…
View article: Sintesis, Pencirian Spektroskopi dan Sifat Fotomangkin Rutenium(II) Bis(bipiridil)- 2-(1H-pirazol-3-il)piridi
Sintesis, Pencirian Spektroskopi dan Sifat Fotomangkin Rutenium(II) Bis(bipiridil)- 2-(1H-pirazol-3-il)piridi Open
struktur optimum dan elektronik kompleks Ru