Synthesis, Characterization, Crystal Structure, Hirshfeld Surface, Electronic Excitation, Molecular Docking, and DFT Studies on 2-Amino Thiophene Derivative

Fatima, Aysha; Khanum, Ghazala; Verma, Indresh; Butcher, Ray J.; Siddiqui, Nazia; Srivastava, Sanjay K.; Javed, Saleem

doi:10.1080/10406638.2022.2032769

Cited by 18 publications

(2 citation statements)

References 88 publications

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“…The MEP analysis reveals significant details about the chemical reactivity and detects regions susceptible to nucleophilic and electrophilic attack via charge distribution and color-coding [47] , [48] . MEP analysis was demonstrated to be a very useful tool in the study of photophysical…”

Section: Resultsmentioning

confidence: 99%

Exploring the inhibitory potential of novel piperidine-derivatives against main protease (Mpro) of SARS-CoV-2: A hybrid approach consisting of molecular docking, MD simulations and MMPBSA analysis

Rafique

Muhammad

Iqbal

et al. 2023

Journal of Molecular Liquids

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Section: Resultsmentioning

confidence: 99%

Exploring the inhibitory potential of novel piperidine-derivatives against main protease (Mpro) of SARS-CoV-2: A hybrid approach consisting of molecular docking, MD simulations and MMPBSA analysis

Rafique

Muhammad

Iqbal

et al. 2023

Journal of Molecular Liquids

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“…The shape of the final molecule was optimized as the initial stage in the computer analysis. In particular, it requires low energy sensitivity to changes in molecular structure caused by core position displacement of PEP [14]. The DFT technique in the Gaussian 09 software was used to compute the optimum geometries, vibration frequencies, and energies of the molecular structure of PEP [15].…”

Section: Methodsmentioning

confidence: 99%

DFT Calculations and Molecular Docking Study in 6-(2”-Pyrrolidinone-5”-Yl)-(-) Epicatechin Molecule From Flavonoids

BAĞLAN>

Yıldıko

GÖREN>

2023

Eskişehir Teknik Üniversitesi Bilim Ve Teknoloji Dergisi B - Teorik Bilimler

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The 6-311G(d,p) and SDD basis sets have been used to calculate the vibration frequencies, and the DFT/B3LYP approach was used to optimize the structure. The energy gap of the molecule has been calculated using the lowest unoccupied molecular orbital (LUMO) with the highest occupied molecular orbital (HOMO). The stability and charge delocalization of the Title molecule have been investigated using natural bond orbital (NBO) analysis. The dipole moment, polarizability, and first-order hyperpolarizability, as well as the molecular electrostatic potentially (MEP) and thermodynamic features, have been used to compute the nonlinear optical (NLO) behavior of the title molecule. The Schrödinger program was used to conduct molecular docking works to determine information about the interactions between the AChE and BChE enzymes and the chemical. In addition, a molecular docking study was analyzed for compounds PEP with AChE and BChE synthase binding protenins (PDB:4M0E) and (PDB:6SAM) using the Discovery Studio 2021 Client program. Compound AChE showed -7.105 kcal/mol while compounds BChE showed a inding score of -7.784 kcal/mol.

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Cadmium oxide nanoparticles from new organometallic Cd(II)-Schiff base complex and in vitro biological potentials: dual S. aureus and E. coli DNA gyrase inhibition by the precursors via in silico binding modes’ study

Ejidike,

Direm,

Parlak

et al. 2024

Res Chem Intermed

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At the nanoscale level, several biological processes take place, owing to the potential that engineered nanomaterials might interrelate with bio-molecules and cellular procedures. This study aimed to synthesize cadmium oxide nanoparticles via a one-step calcination process of tetradentate Schiff base-Cd(II) complex at different temperature ranges. The as-synthesized compounds were carried out via a viz UV–visible, elemental analysis, 1H NMR, molar conductivity, transmission electron microscopy (TEM), FT-IR spectroscopy, and X-ray diffraction (PXRD). The band gap energy and average particle sizes of the CdO particles are respectively (2.69 eV, 3.54 eV), 26.88 nm for CdO@250, and (3.20 eV, 3.57 eV), 25.67 nm for CdO@300, while CdO@350 exhibited the 3.78 eV and 28.42 nm values. The antioxidant accomplishments of the test samples through the scavenging activity of DPPH radicals showed CdO@300 to possess (IC50 = 5.18 ± 0.56 µg/mL). Similarly, the as-synthesized CdO nanoparticles exhibited higher antibacterial activities against S. aureus and E. coli as compared to the corresponding Cd-HMB and ligand (HMB), while ciprofloxacin acted as a standard antibiotic. Furthermore, HMB and its complex Cd-HMB were docked against the DNA gyrase enzymes of S. aureus (PDB IDs: 5CDQ) and E. coli (PDB IDs: 6F86) as receptors. The binding sites docking results showed that the binding energies of HMB and Cd-HMB to 5CDQ ranged from − 3.44 to − 4.99 kcal/mol and from − 6.45 to − 6.64 kcal/mol, while the binding energies related to the target 6F86 are in the ranges of (− 3.64, − 4.76) kcal/mol and (− 6.08, − 6.09) kcal/mol respectively. Therefore, the significant antioxidant and antibacterial activities of the ligand (HMB), Cd-HMB, and CdO NPs review the broad application prospects of these compounds as therapeutic agents for wide-ranging biomedical applications.

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Synthesis, Characterization, Crystal Structure, Hirshfeld Surface, Electronic Excitation, Molecular Docking, and DFT Studies on 2-Amino Thiophene Derivative

Cited by 18 publications

References 88 publications

Exploring the inhibitory potential of novel piperidine-derivatives against main protease (Mpro) of SARS-CoV-2: A hybrid approach consisting of molecular docking, MD simulations and MMPBSA analysis

Exploring the inhibitory potential of novel piperidine-derivatives against main protease (Mpro) of SARS-CoV-2: A hybrid approach consisting of molecular docking, MD simulations and MMPBSA analysis

DFT Calculations and Molecular Docking Study in 6-(2”-Pyrrolidinone-5”-Yl)-(-) Epicatechin Molecule From Flavonoids

Cadmium oxide nanoparticles from new organometallic Cd(II)-Schiff base complex and in vitro biological potentials: dual S. aureus and E. coli DNA gyrase inhibition by the precursors via in silico binding modes’ study

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