Brazilian Journal of Physics, Год журнала: 2024, Номер 55(1)
Опубликована: Дек. 16, 2024
Язык: Английский
ChemistrySelect, Год журнала: 2024, Номер 9(10)
Опубликована: Март 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.
Язык: Английский
Процитировано
9
Inorganic Chemistry Communications, Год журнала: 2024, Номер 169, С. 113128 - 113128
Опубликована: Сен. 6, 2024
Язык: Английский
Процитировано
3
Journal of Inorganic and Organometallic Polymers and Materials, Год журнала: 2024, Номер unknown
Опубликована: Июль 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
Язык: Английский
Процитировано
2
Molecular Physics, Год журнала: 2024, Номер unknown
Опубликована: Окт. 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.
Язык: Английский
Процитировано
2
Royal Society of Chemistry eBooks, Год журнала: 2024, Номер unknown, С. 1 - 23
Опубликована: Ноя. 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.
Язык: Английский
Процитировано
1
ChemistrySelect, Год журнала: 2024, Номер 9(17)
Опубликована: Апрель 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.
Язык: Английский
Процитировано
0
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, Год журнала: 2024, Номер 326, С. 125216 - 125216
Опубликована: Сен. 24, 2024
Язык: Английский
Процитировано
0
Journal of Molecular Modeling, Год журнала: 2024, Номер 30(11)
Опубликована: Окт. 2, 2024
Язык: Английский
Процитировано
0
Brazilian Journal of Physics, Год журнала: 2024, Номер 55(1)
Опубликована: Дек. 16, 2024
Язык: Английский
Процитировано
0