Novel antioxidant peptides identified from coix seed by molecular docking, quantum chemical calculations and invitro study in HepG2 cells

CJ Igbokwe, Y Feng, H Louis, I Benjamin, J Quaisie… - Food Chemistry, 2024 - Elsevier
The aim of the study was to identify potent antioxidant peptides sourced from coix seed,
analyze the structure–activity relationship through molecular docking and quantum chemical …

Tuning the push–pull configuration for efficient second-order nonlinear optical properties in some chalcone derivatives

S Muhammad, AG Al-Sehemi, A Irfan… - Journal of Molecular …, 2016 - Elsevier
Using the density functional theory methods, we effectively tune the second-order nonlinear
optical (NLO) properties in some chalcone derivatives. Various unique push–pull …

On the molecular structure, vibrational spectra, HOMO-LUMO, molecular electrostatic potential, UV–Vis, first order hyperpolarizability, and thermodynamic …

R Rahmani, N Boukabcha, A Chouaih… - Journal of Molecular …, 2018 - Elsevier
A recent experimental study has allowed synthesis of a new organic nonlinear optical
material 3-(4-chlorophenyl)-1-(pyridin-3-yl) prop-2-en-1-one (CPP) with a high second …

Molecular structure, spectroscopic elucidation (FT-IR, FT-Raman, UV-Visible and NMR) with NBO, ELF, LOL, RDG, Fukui, drug likeness and molecular docking …

W Abisha, DA Dhas, S Balachandran… - Polycyclic Aromatic …, 2023 - Taylor & Francis
Abstract In the present study, 3-(4-chlorophenyl)-3-(3, 4-dimethoxyphenyl)-1-morpholin-4-
ylprop-2-en-1-one (dimethomorph) was characterized by spectroscopic investigations …

Synthesis and characterization of starch sulfates obtained by the sulfamic acid-urea complex

F Akman, AS Kazachenko, NY Vasilyeva… - Journal of Molecular …, 2020 - Elsevier
The process of sulfation of starch with sulfamic acid in the presence of urea was studied. The
sulfur content of starch sulfate increases with increasing sulfation temperature from 70 to …

A Comprehensive Study of N-Butyl-1H-Benzimidazole

AS Kazachenko, E Tanış, F Akman, M Medimagh… - Molecules, 2022 - mdpi.com
Imidazole derivatives have found wide application in organic and medicinal chemistry. In
particular, benzimidazoles have proven biological activity as antiviral, antimicrobial, and …

Molecular structure, spectroscopic (FT-IR, FT Raman, UV, NMR and THz) investigation and hyperpolarizability studies of 3-(2-Chloro-6-fluorophenyl)-1-(2-thienyl) prop …

R Kumar, A Kumar, V Deval, A Gupta, P Tandon… - Journal of Molecular …, 2017 - Elsevier
In the present work, a combined experimental and theoretical study on ground state
molecular structure, spectroscopic and nonlinear optical properties of the chalcone …

Dual function antioxidant and anti-inflammatory fish maw peptides: Isolation and structure-activity analysis via tandem molecular docking and quantum chemical …

E Mubango, Z Fu, P Dou, Y Tan, Y Luo, L Chen, K Wu… - Food Chemistry, 2025 - Elsevier
The structure–function relationship of gastrointestinal tract digestion-derived fish maw
peptides remains largely unknown. This study aims to elucidate the active sites and cellular …

[HTML][HTML] Structural Tailoring of Etoricoxib: A spectrochemical, medicinal and pharmacological study

B Akter, S Aishee, A Hridoy, MMH Pulok, MA Islam… - Chemical Physics …, 2025 - Elsevier
Etoricoxib (ETC), a selective cyclooxygenase enzyme (COX-2) inhibitor, is widely utilized to
manage pain and inflammation. Nevertheless, its therapeutic efficacy is limited by poor …

Synthesis, growth, structural, optical, luminescence, surface and HOMO LUMO analysis of 2-[2-(4-cholro-phenyl)-vinyl]-1-methylquinolinium naphthalene-2-sulfonate …

S Karthigha, S Kalainathan, KUM Rao, F Hamada… - Journal of Crystal …, 2016 - Elsevier
Abstract Single crystals of 2-[2-(4-cholro-phenyl)-vinyl]-1-methylquinolinium naphthalene-2-
sulfonate (4CLNS) were grown by a slow evaporation technique. The formation of molecule …