Single crystal investigations, Hirshfeld surface analysis, DFT studies, molecular docking, physicochemical characterization, antiferromagnetic behavior, and biological …

J Makhlouf, H Louis, BB Isang, Y El Bakri, B Okoro… - Polyhedron, 2024 - Elsevier
The purpose of the study is to synthesize and analyze the coordination compound [Ni (C 5 H
12 N 2) 2][Ni (NCS) 4 2H 2 O]. The molecular structure of the Ni compound was established …

Antispasmodic activity of novel 2, 4-dichloroanilinium perchlorate hybrid material: X-ray crystallography, DFT studies and molecular docking approach

E Jaziri, H Louis, C Gharbi, TO Unimuke… - Journal of Molecular …, 2023 - Elsevier
The intriguing properties of organic-inorganic hybrid materials has resulted in the recent
upsurge for more effective hybrid materials with diverse activity, harnessing the advantage of …

[HTML][HTML] Skin anti-aging potential of Launaea procumbens extract: Antioxidant and enzyme inhibition activities supported by ADMET and molecular docking studies

H Khojah, SR Ahmed, SY Alharbi… - Saudi Pharmaceutical …, 2024 - Elsevier
Aging is a natural process that occurs in all living organisms. Particularly, the skin embodies
aging since it serves as a barrier between the body and its surroundings. Previously, we …

Theoretical study on the adsorption of sulforaphane on B 12 N 12-related nanocages based on density functional theory

SQ Wu, L Li, QQ Liang, HX Gao, TY Tang… - New Journal of …, 2023 - pubs.rsc.org
The treatment of cancer has always been a challenging problem in the medical community.
In this paper, based on density functional theory (DFT), B12N12 nanocage was studied as …

Experimental and theoretical study of the dye-sensitized solar cells using Hibiscus sabdariffa plant pigment coupled with polyaniline/graphite counter electrode

I Joseph, H Louis, EED Okon, TO Unimuke… - Pure and Applied …, 2022 - degruyter.com
In this research work, the extraction, characterization, device fabrication, and theoretical
investigation of Hibiscus sabdariffa plant extract, for possible application in solid DSSCs, are …

Rosmarinic acid and its derivative's duel as antitubercular agents: insights from computational prediction to functional response in vitro

N Sarkar, P Khanal, R Rawat, YN Dey… - Journal of Biomolecular …, 2023 - Taylor & Francis
Tuberculosis is one of the most dreadful infectious diseases, afflicting global populations
with anguish. With the emergence of multi-drug resistant strains of mycobacteria, the …

Thyroid hormone transporters binding affinity of methoxypoly chlorinated biphenyls: Insights from molecular simulations and fluorescence competitive binding …

D Jia, W Miao, Y Rui, Y Chen, W Liang, Z Yi - International Journal of …, 2023 - Elsevier
Abstract Triiodothyronine (T3) and thyroxine (T4) are essential for regulating cell metabolic
rate and promoting the development and differentiation of brain tissue, especially in fetuses …

A DFT study of antioxidant potential of vanilla seed extracts by double H+/e− mechanism

D Shilpa, K Sadasivam - Structural Chemistry, 2023 - Springer
Vanilla, a promising substance, is widely utilized in flavoring, cosmetics industries, and
importantly in the field of medicine. Radical quenching ability relates to the free radical (FR) …

Kyselina karnosová a karnosol, dva hlavní antioxidanty rozmarýnu a šalvěje

J Patočka, Z Navrátilová - toxicology.cz
Kyselina karnosová je diterpen labdanového typu, přítomný spolu s karnosolem v
rostlinných druzích čeledi hluchavkovitých (Lamiaceae), jako je rozmarýn (Rosmarinus …