Probing the Reactions of Thiourea (CH4N2S) with Metals (X = Au, Hf, Hg, Ir, Os, W, Pt, and Re) Anchored on Fullerene Surfaces (C59X)
Upon various investigations conducted in search for a nanosensor material with the best
sensing performance, the need to explore these materials cannot be overemphasized as …
sensing performance, the need to explore these materials cannot be overemphasized as …
[HTML][HTML] Structural benchmarking, density functional theory simulation, spectroscopic investigation and molecular docking of N-(1H-pyrrol-2-yl) methylene)-4 …
Prostate cancer that is resistant to castration has been a prominent health challenge in the
lives of men, particularly older men. This study looks at the spectroscopic properties, density …
lives of men, particularly older men. This study looks at the spectroscopic properties, density …
Molecular modeling of the spectroscopic, structural, and bioactive potential of tetrahydropalmatine: insight from experimental and theoretical approach
Tetrahydropalmatine have been experimentally reported to have promising biological
applications, although detailed theoretical investigation on its structural activities regarding …
applications, although detailed theoretical investigation on its structural activities regarding …
Experimental and computational modeling of the biological activity of benzaldehyde sulphur trioxide as a potential drug for the treatment of Alzheimer disease
Alzheimer's disease is a major public brain infection that has resulted in many deaths as
revealed by the world health organization (WHO). Conventional Alzheimer treatments such …
revealed by the world health organization (WHO). Conventional Alzheimer treatments such …
Crystal structure analysis, magnetic measurement, DFT studies, and adsorption properties of novel 1-(2, 5-dimethyphenyl) piperazine tetrachlorocobaltate hydrate
Present study focuses on the synthesis, crystal structure analysis, density functional theory
(DFT), and the potential of 1-(2, 5-dimethyphenyl) piperazine tetrachlorocobaltate hydrate (C …
(DFT), and the potential of 1-(2, 5-dimethyphenyl) piperazine tetrachlorocobaltate hydrate (C …
[HTML][HTML] Theoretical investigation and antineoplastic potential of Zn (II) and Pd (II) complexes of 6-methylpyridine-2-carbaldehyde-N (4)-ethylthiosemicarbazone
Abstract Density Functional Theoretical (DFT) and molecular docking studies have been
used to elucidate the antineoplastic potential of the ligand 6-Methylpyridine-2-carbaldehyde …
used to elucidate the antineoplastic potential of the ligand 6-Methylpyridine-2-carbaldehyde …
Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D Ca12O12 Nanostructured Material
In recent times, nanomaterials have been applied for the detection and sensing of toxic
gases in the environment owing to their large surface-to-volume ratio and efficiency. CO2 is …
gases in the environment owing to their large surface-to-volume ratio and efficiency. CO2 is …
Antibacterial potential of trihydroxycyclohexa-2, 4-diene-1-carboxylic acid: Insight from DFT, molecular docking, and molecular dynamic simulation
Abstract In this study,(z)-5-((3-(2, 3-dihydroxyphenyl) acryloyl) oxy)-1, 3, 4-
trihydroxycyclohexa-2, 4-diene-1-carboxylic acid (chlorogenic acid) was isolated and …
trihydroxycyclohexa-2, 4-diene-1-carboxylic acid (chlorogenic acid) was isolated and …
Antihypotensive potency of p-synephrine: Spectral analysis, molecular properties and molecular docking investigation
In this study p-synephrine, a catecholamines that has sympathomimetic potency especially
for hypotension management was investigated for the effect of dielectric constant on non …
for hypotension management was investigated for the effect of dielectric constant on non …
Spectroscopic (UV–vis, FT-IR, FT-Raman, and NMR) analysis, structural benchmarking, molecular properties, and the in-silico cerebral anti-ischemic activity of 2 …
Considering the tremendous application of benzothiazole and its analogs in medicinal
chemistry, 2-amino-6-ethoxybenzothiazole (AEB) was selected to extensively investigate its …
chemistry, 2-amino-6-ethoxybenzothiazole (AEB) was selected to extensively investigate its …