Structural investigation and molecular docking studies of 2-amino-1H-benzimidazolium 2-hydroxybenzoate and 2-amino-1H-benzimidazolium pyridine 2-carboxylate single crystal

Fathima, K. Saiadali; Sathiyendran, M.; Anitha, K.

doi:10.1016/j.msec.2018.05.035

Cited by 6 publications

(2 citation statements)

References 32 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…63 In a study carried out by Fathima et al (2018), docking results were observed to be -8.4 and -8.5 kcal/mol for 2AB-P2C-1HNJ and 2ABHB-1HNJ, respectively. 54 The HL 1 created a hydrogen bond to GLY 117 and GLN 335.A HE22 amino acid residues of 4WUB protein with N12 and O13 atoms and binding lengths were observed as 1.992 Å and 1.838 Å, respectively. The HL 2 bonded to GLY 119 and VAL 120 amino acid residues of 4WUB proteins with O19 and O20 atoms and binding lengths were observed as 2.252 Å and 2.404 Å.…”

Section: Molecular Docking Studiesmentioning

confidence: 96%

“…Molecular docking studies analyzed binding energy, hydrogen bonding, and interactions between the ligands and bacteria. [53][54][55][56] Furthermore, by the calculation of the ligands' lowest binding energy to aminoacids residues, it was determined that which structure has stronger hydrogen bonding and higher binding energy score. 57 Ligands SMILES formats were created at page https://www.cheminfo.org; it is C/C(=N\ O)/C(C)=N/Nc1ncccc1Cl for HL 1 and C/C(=N/Nc1nc-ccc1Cl)c2ccc(N(=O)=O)cc2 for HL 2 .…”

Section: Molecular Docking Studiesmentioning

confidence: 99%

See 1 more Smart Citation

Synthesis, Crystallographic Structure, Hirshfeld Surface Analysis, Drug-likeness Properties and Molecular Docking Studies of New Oxime-pyridine Compounds

Topal

2021

ACSi

View full text Add to dashboard Cite

A detailed description of the two new pyridine ligands, (2E,3Z)-3-[2-(3-chloropyridin-2-yl)hydrazinylidene]-N-hydroxybutan-2-imine and 3-chloro-2-{(2Z)-2-[1-(4 nitrophenyl)ethylidene]hydrazinyl}, is reported. The synthesized compounds were characterized by spectroscopic studies, spectral features were performed by TD-DFT calculations. New-generation pyridine ligand of HL2 was also determinate by single-crystal X-ray diffraction and Hirshfeld surface analysis with two-dimensional fingerprint plots was used to analyze intermolecular interactions in crystals. Molecular-docking was performed to investigate the binding areas of chemical compounds, and the results showed the inhibitory activity of the studied HL1 and HL2 against E. coli. The results of the current study revealed the drug-likeness and bioactive properties of the ligands.

show abstract

Section: Molecular Docking Studiesmentioning

confidence: 96%

Section: Molecular Docking Studiesmentioning

confidence: 99%

Synthesis, Crystallographic Structure, Hirshfeld Surface Analysis, Drug-likeness Properties and Molecular Docking Studies of New Oxime-pyridine Compounds

Topal

2021

ACSi

View full text Add to dashboard Cite

show abstract

Synthesis of Pyridine Dicarboxylic Acid Functionalized and Crosslinked to Polyvinyl Alcohol/polyamide for Thorium Capturing From Aqueous Solution

Hendy,

Kashar,

Allam

et al. 2024

ChemistrySelect

View full text Add to dashboard Cite

Thorium harms humans and the environment. Mining can release thorium‐containing waste. This study aims to simplify the production of a novel poly‐adsorbent by mixing pyridine dicarboxylic acid, polyvinyl alcohol, and polyamide and first removing thorium from the solution. Various analytical methods were used to characterize the produced dicarboxylic acid/polyvinyl alcohol/polyamide poly‐adsorbent. The practical conditions on adsorption effectiveness evaluated to pH 3.5, 60 mg poly‐adsorbent, 60 min. Th(IV) uptake for poly‐adsorbent is 107.3 mg/g. The linear and nonlinear uptake for the pseudo‐second‐order is closer to the practical uptake (107.71 mg/g). Hence, the kinetic analysis verified the sorption mechanism. Also, the uptake of linear (107.64 mg/g) and nonlinear (108.63 mg/g) types for the Langmuir isotherm is closer to the practical uptake (107.71 mg/g); thus, the sorption isotherm was suitably utilizing Langmuir modeling. Thermodynamic studies proved that the sorption is spontaneous, exothermic, and random due to the negative ΔG°, negative ΔH°, and positive ΔS° during the thorium adsorption process on poly‐adsorbent. In addition, the regeneration ability of poly‐adsorbent was tested utilizing 1.5 M H2SO4. After six cycles, the poly‐adsorbent showed about 83 % regeneration efficacy. The results confirmed that the dicarboxylic acid/polyvinyl alcohol/polyamide poly‐adsorbent might be effective in removing Th(IV) from the watery solution.

show abstract

Design and synthesis of novel pyrazoline derivatives for their spectroscopic, single crystal X-ray and biological studies

Asad

Khan

Arshad

et al. 2021

Journal of Molecular Structure

View full text Add to dashboard Cite

Structural investigation and molecular docking studies of 2-amino-1H-benzimidazolium 2-hydroxybenzoate and 2-amino-1H-benzimidazolium pyridine 2-carboxylate single crystal

Cited by 6 publications

References 32 publications

Synthesis, Crystallographic Structure, Hirshfeld Surface Analysis, Drug-likeness Properties and Molecular Docking Studies of New Oxime-pyridine Compounds

Synthesis, Crystallographic Structure, Hirshfeld Surface Analysis, Drug-likeness Properties and Molecular Docking Studies of New Oxime-pyridine Compounds

Synthesis of Pyridine Dicarboxylic Acid Functionalized and Crosslinked to Polyvinyl Alcohol/polyamide for Thorium Capturing From Aqueous Solution

Design and synthesis of novel pyrazoline derivatives for their spectroscopic, single crystal X-ray and biological studies

Contact Info

Product

Resources

About