Cited by Quantum Chemical Calculations, Spectroscopic Properties, Molecular Docking and ADMET Studies of 2-(4-Tert-Butyl-2,6-Dimethyl-3-Hydroxybenzyl)-2-Imidazoline

Synthesis, vibrational analysis, absorption and emission spectral studies, topology and molecular docking studies on sulfadiazine derivative DOI

N. Elangovan,

S. Sowrirajan,

Natarajan Arumugam

et al.

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(10)

Published: March 6, 2024

Abstract A new class of (N‐(pyrimidin‐2‐yl)‐4‐((1,7,7‐trimethylbicyclo [2.2.1] heptan‐2‐ylidene) amino) benzenesulfonamide (CDA) was synthesized from commercially available camphor and sulfadiazine. The Schiff‐base characterized by FT‐IR, 1 H 13 C NMR spectroscopic analyses. HOMO, LUMO, MEP, chemical reactivity parameters, NBO were calculated using the WB97XD/cc‐pVDZ basis set. For better understanding, electronic absorption emission compound recorded UV‐Vis fluorescence spectra. Molecular docking simulations investigated between ligand (compound) target protein. computational results correlate well with observed values. frontier molecular orbital energy gap (3.78 eV) revealed that studied molecule has higher polarizability lower kinetic stability. In addition, showed highest binding score −5.72 kcal/mol, which confirmed a simulation.

Language: Английский

Citations

Grinding-assisted synthesis of novel arylhydrazono curcumin analogues and bis-pyrazolines as cyclin-dependent kinases (CDKs) inhibitors DOI

Sobhi M. Gomha, Sayed M. Riyadh, Abdel‐Aziz A. A. El‐Sayed

et al.

Inorganic Chemistry Communications, Journal Year: 2024, Volume and Issue: 169, P. 113128 - 113128

Published: Sept. 6, 2024

Language: Английский

Citations

Synthesis, Characterization, Cytotoxic Activity Studies of N1-phenylbenzene-1,2-diamine @CuhNFs and 1,2-phenylenediamine@CuhNFs, and Molecular Docking Calculations of Their Ligands DOI

Burcu Somturk-Yilmaz,

Burçin Türkmenoğlu, Senem Akkoç

et al.

Journal of Inorganic and Organometallic Polymers and Materials, Journal Year: 2024, Volume and Issue: unknown

Published: July 13, 2024

Abstract In recent years, hybrid nanoflowers (hNFs), the newest class of nanoparticles, have been highly preferred due to their excellent activity and stability. this study, nanoflower synthesis was carried out using N1-phenylbenzene-1,2-diamine 1,2-phenylenediamine as organic part copper(II) metal ions inorganic part. first stage, characterization synthesized various techniques. For hNFs, structure elucidation performed Scanning Electron Microscopy (SEM), Energy Dispersive X-ray spectroscopy (EDX), Fourier transform infrared spectrometry (FT-IR), diffraction (XRD) elemental mapping. other study cytotoxic effects were evaluated A549 MCF7 cell lines. When converted into CuhNFs, it effective in Docking studies Prime MM-GBSA method estimate binding affinities determine mode. ADME analysis Schrödinger 2021-2 QikProp wizard. Support obtained from molecular docking confirm potential compounds for both breast lung cancer. Molecular can provide information about interactions between with identified targets, which may explain inhibitory activity. A better result be by examining patterns active region through docking. Graphical

Language: Английский

Citations

Synthesis, spectroscopic, computational, topology, and molecular docking studies on N,N'-(4-methyl-1,3-phenylene)bis(1-(2,4-dichlorophenyl)methanimine) DOI

T. Sankar Ganesan,

N. Elangovan,

Ranjith P. Karuvalam

et al.

Molecular Physics, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 29, 2024

The study extensively examined N,N'-(4-methyl-1,3-phenylene)bis(1-(2,4-dichlorophenyl)methanimine) (6D). Advanced spectroscopic techniques, including IR, Raman, NMR, and UV-VIS spectroscopies, were employed to analyse the molecule. Schiff base was ultimately confirmed using NMR spectrum analysis. revealed a notable bathochromic change in compound, indicating their electronic transitions. By HOMO–LUMO bond gap titled compound reactivity sites identified. 6D band is 3.70 eV. Various wave function investigations like MESP, HOMO–LUMO, RDG, ELF, LOL, ALIE conducted elucidate distribution of charge, providing valuable insights into behaviour molecules. biological probability synthesised assessed docking study. Using MEP investigations, we confirm nucleophilic electrophilic attacking sites. In study, protein Bovine cytochrome bc1 complex stigma Tellin bound (PDB ID–1PP9) downloaded. identified most stable minimum binding energy –6.26 kcal/mol.

Language: Английский

Citations

Theory and computation of nuclear shielding DOI

Teobald Kupka

Royal Society of Chemistry eBooks, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 23

Published: Nov. 15, 2024

Coupled Cluster approach with singles and doubles perturbatively included triples, CCSD(T) is still too expensive to model NMR parameters of middle larger size molecules. Some calculations are additionally improved by inclusion ro-vibrational (ZPVC), temperature (TC) or relativistic corrections the results non-relativistic computations. The progress in theoretical methodology software will also be briefly mentioned.

Language: Английский

Citations

Synthesis and Biofunctional Properties of NaBr/H₂O₂‐Induced Brominated Uracil Derivatives DOI

Shivangi Shivangi,

Subrata Das,

Susital Mal

et al.

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(17)

Published: April 26, 2024

Abstract Bromouracil derivatives are synthesized using an environmentally acceptable bromination protocol involving NaBr as a promoter. A minimum of 1.5 equivalent was required to reach the maximum yield. The reactions were conducted in acidic medium presence H 2 O under ambient conditions. We successfully ten novel 5‐bromouracil available our laboratory and characterized them various spectroscopic methods such 1 H‐NMR, 13 C‐NMR, SC‐XRD. All screened for anti‐bacterial activities against gram‐positive gram‐negative bacteria. In particular, compounds 5‐bromo‐4‐chloro‐6‐methylpyrimidin‐2‐amine 5‐bromo‐6‐chloropyrimidine‐2,4‐diamine exhibited prominent antibacterial activity E. coli with IC 50 values ~9.8 ~5.7 μg/mL. structural‐activity relationship revealed that −NH group both bromo affirms improving activity. Molecular docking studies also supported experimental result showed good binding energy −4.4 ( ) −4.8 b kcal/mol primase.

Language: Английский

Citations

The molecular mechanisms of TRβ receptor interaction with polychlorinated biphenyls: A multispectral and computational exploration DOI

Cancan Li,

Zeyu Song,

Manting Huang

et al.

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, Journal Year: 2024, Volume and Issue: 326, P. 125216 - 125216

Published: Sept. 24, 2024

Language: Английский

Citations

Development of new sustainable pyridinium ionic liquids: From reactivity studies to mechanism-based activity predictions DOI

Bakhtiyor Borikhonov,

Elyor Berdimurodov,

Tursunali Kholikov

et al.

Journal of Molecular Modeling, Journal Year: 2024, Volume and Issue: 30(11)

Published: Oct. 2, 2024

Language: Английский

Citations

Quantum Chemical Calculations, Spectroscopic Properties, Molecular Docking and ADMET Studies of 2-(4-Tert-Butyl-2,6-Dimethyl-3-Hydroxybenzyl)-2-Imidazoline DOI

Taner Kalaycı

Brazilian Journal of Physics, Journal Year: 2024, Volume and Issue: 55(1)

Published: Dec. 16, 2024

Language: Английский

Citations