Correlation data of (Z)-1-[4-(trifluoromethyl)benzylidene]thiosemicarbazide via spectroscopic methods and Density Functional Theory studies

Osman, Uwaisulqarni M.; Farizal, Azieda Syafika N.; Kadir, Maisara Abdul; Razali, Mohd Hasmizam; Rozaini, Mohd Zul Helmi; Arshad, Suhana

doi:10.1016/j.dib.2019.104673

Cited by 6 publications

(6 citation statements)

References 6 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The high value of softness (2.174) or the low value of hardness (0.230) indicates lower energy is needed for electron transition from HOMO to LUMO which means that the complex is susceptible to deform and ready to interact with other nucleophilic active site such as amino acid. This is confirmed by the calculation of relatively high value of electrophilic, ω (50.233 eV) as compared to other work by our group of similar ligand isomer, namely, ( Z )-1-[4-(trifluoromethyl)benzylidene]thiosemicarbazide with electrophilic ( ω ) value of 1.8073 eV [ 25 ].…”

Section: Resultssupporting

confidence: 88%

See 1 more Smart Citation

Synthesis, X-Ray Structure, Hirshfeld Surface Analysis, DFT Calculations, and Molecular Docking Studies of Nickel(II) Complex with Thiosemicarbazone Derivative

Osman

Silvarajoo

Hassim

et al. 2021

Bioinorganic Chemistry and Applications

Self Cite

View full text Add to dashboard Cite

This article presents both experimental and computational study of a new Ni(II) complex, namely, bis{2-(2-trifluoromethylbenzylidene)hydrazine-1-carbothioamido-κ2N2, S}nickel(II) (abbreviate as NiL2). The complex was synthesized and well characterized using various spectroscopic methods. The single X-ray crystallographic study revealed a distorted square planar geometry around Ni(II) metal ion centre in which the angles deviated from ideal 90° with a maximum value of 6.57° occupied by nitrogen and sulphur donor atoms. The theoretical bond lengths and angles for the NiL2 complex were obtained by using the B3LYP level of density function theory (DFT) with LANL2DZ/6-311G (d, p) basis sets. These results showed very good agreement with the experimental X-ray values. The electrophilicity index (ω = 50.233 eV) shows that the NiL2 complex is a very strong electrophile. In addition, strong F⋯H/H⋯F interactions with 28.5% of the total Hirshfeld surface analyses in NiL2 were obtained indicating that the complex could bind with protein effectively. Furthermore, the new NiL2 complex was docked with plasma retinol-binding protein 4 (RBP4) (PDB id: 5NU7), which implied that the NiL2 complex bound to Tyrosine 133 and Aspartate 102 amino acids via N-H intermolecular hydrogen bonds.

show abstract

Section: Resultssupporting

confidence: 88%

“…is is confirmed by the calculation of relatively high value of electrophilic, ω (50.233 eV) as compared to other work by our group of similar ligand isomer, namely, (Z)-1-[4-(trifluoromethyl)benzylidene]thiosemicarbazide with electrophilic (ω) value of 1.8073 eV [25].…”

Section: Frontier Molecular Orbitals Studiessupporting

confidence: 89%

Synthesis, X-Ray Structure, Hirshfeld Surface Analysis, DFT Calculations, and Molecular Docking Studies of Nickel(II) Complex with Thiosemicarbazone Derivative

Osman

Silvarajoo

Hassim

et al. 2021

Bioinorganic Chemistry and Applications

Self Cite

View full text Add to dashboard Cite

show abstract

“…HOMO-LUMO determination and its other several important key factors for conductivity activity which like energy gap (Δ E gap ), hardness ( η ), softness ( σ ) and the global electronegativity ( χ ) were calculated by using Eqs. (1)–(4) [ 2 , 3 ].

…”

Section: Experimental Design Material and Methodsmentioning

confidence: 99%

“…4 , respectively. Whereas, in Table 1 calculated data derived from energy gap values using similar equation was reported [ 2 , 3 ]. The experimental cole-cole plot for conductive interpretation if given in Fig.…”

Section: Data Descriptionmentioning

confidence: 97%

Dataset of theoretical Molecular Electrostatic Potential (MEP), Highest Occupied Molecular Orbital-Lowest Unoccupied Molecular Orbital (HOMO-LUMO) band gap and experimental cole-cole plot of 4-(ortho-, meta- and para-fluorophenyl)thiosemicarbazide isomers

et al. 2020

Self Cite

View full text Add to dashboard Cite

One-pot synthetic method was adopted to prepare three isomers 4-( ortho- fluorophenyl)thiosemi- carbazide), 4-( meta- fluorophenyl)thiosemicarbazide and 4-( para- fluorophenyl)thiosemicarbazide. The products were obtained in ethanolic solution from a reaction between ortho, meta and para derivatives of fluorophenyl isothiocyanate and hydrazine hydrate. This work presents the theoretical Molecular Electrostatic Potential (MEP) and Highest Occupied Molecular Orbital-Lowest Unoccupied Molecular Orbital (HOMO-LUMO) computational data through Gaussview 5.0.9 and Gaussian09 software. Experimental Cole-cole plot for conductivity determination was also illustrated. The present data is important to manipulate the properties of compounds according to the position of a fluorine atom.

show abstract

“…The structures of ligand Ac‐Ppant arm was sketched in GaussView (version 6.0.16) (Osman et al, 2019) and energetically minimized by adding Gasteiger‐Hückel charges. The modeled protein HyTE structure was imported to a protein‐ligand docking tool Auto‐dock 4.2 Package (version 1.5.6) (Vijayaraj et al, 2020) and polar hydrogens was added for structural optimization.…”

Section: Methodsmentioning

confidence: 99%

Identification and engineering on the nonconserved residues of metallo‐β‐lactamase‐type thioesterase to improve the enzymatic activity

Jiang

et al. 2021

Biotech & Bioengineering

View full text Add to dashboard Cite

The standalone metallo-β-lactamase-type thioesterase (MβL-TE), belongs to the group V nonreducing polyketide synthase agene cluster, catalyzes the rate-limiting step of product releasing. Our work first investigated on the orthologous MβL-TEs from different origins to determine which nonconserved amino acid residues are important to the hydrolysis efficiency. A series of chimeric MβL-TEs were constructed by fragment swapping and site-directed mutagenesis, in vivo enzymatic assay showed that two nonconserved residues A19 and E75 (numbering in HyTE) were critical to the catalytic performance. Protein structure modeling suggested that these two residues are located in different areas of HyTE. A19 is on the entrance to the active sites, whereas E75 resides in the linker between the two β strands which hold the metal-binding sites. Combining with computational simulations and comparative enzymatic assay, different screening criteria were set up for selecting the variants on the two noncatalytic and nonconserved key residues to improve the catalytic activity. The rational design on A19 and E75 gave five candidates in total, two (A19F and E75Q) of which were thus found significantly improved the enzymatic performance of HyTE. The double-point mutant was constructed to further improve the activity, which was increased by 28.4-fold on product accumulation comparing to the wild-type HyTE. This study provides a novel approach for engineering on nonconserved residues to optimize enzymatic performance.

show abstract

Correlation data of (Z)-1-[4-(trifluoromethyl)benzylidene]thiosemicarbazide via spectroscopic methods and Density Functional Theory studies

Cited by 6 publications

References 6 publications

Synthesis, X-Ray Structure, Hirshfeld Surface Analysis, DFT Calculations, and Molecular Docking Studies of Nickel(II) Complex with Thiosemicarbazone Derivative

Synthesis, X-Ray Structure, Hirshfeld Surface Analysis, DFT Calculations, and Molecular Docking Studies of Nickel(II) Complex with Thiosemicarbazone Derivative

Dataset of theoretical Molecular Electrostatic Potential (MEP), Highest Occupied Molecular Orbital-Lowest Unoccupied Molecular Orbital (HOMO-LUMO) band gap and experimental cole-cole plot of 4-(ortho-, meta- and para-fluorophenyl)thiosemicarbazide isomers

Identification and engineering on the nonconserved residues of metallo‐β‐lactamase‐type thioesterase to improve the enzymatic activity

Contact Info

Product

Resources

About