[HTML][HTML] Electron acceptor, excitation energies, oscillatory strength, spectroscopic and solvent effects on 5-amino-4, 6-dichloro-2-(propylthio) pyrimidine-anticancer …
M Sumithra, N Sundaraganesan, R Rajesh… - Chemical Physics …, 2023 - Elsevier
The characteristics of Five-amino-4, 6-dichloro-2-(propylthio) pyrimidine (5ADCPP) are
studied using theoretical vibrational spectroscopic techniques including spectroscopy in the …
studied using theoretical vibrational spectroscopic techniques including spectroscopy in the …
Synthesis, cytotoxic, antibacterial, antioxidant activities, DFT, and docking of novel complexes of Palladium (II) containing a thiourea derivative and diphosphines
Summary A thiourea ligand; N, N-di-(4-tolyl)-N'-(6-chloronicotinoyl) thiourea (LH) was
synthesized from the reaction of 6-chloronicotinyl chloride with potassium thiocyanate which …
synthesized from the reaction of 6-chloronicotinyl chloride with potassium thiocyanate which …
A theoretical investigation into the impact of solvents (alkanolic and non-alkanolic), structural and spectroscopic properties, donor-acceptor insights, Hirshfeld surface …
AR Kumar, S Selvaraj, AS Vickram… - Journal of Molecular …, 2025 - Elsevier
In this study, computational methods were employed to analyze the molecular structure of
(2E)-3-[4-(Dimethylamino) phenyl]-1-(3-nitrophenyl) prop-2-en-1-one (DMAPNP) …
(2E)-3-[4-(Dimethylamino) phenyl]-1-(3-nitrophenyl) prop-2-en-1-one (DMAPNP) …
[HTML][HTML] Mononuclear ZnII complex of a hexadentateiminophenolate-based O, O, N, N, O, O ligand: Experimental and theoretical vision
Mononuclear complex of composition [Zn II (L)]. 2H 2 O (1)(H 2 L= 2-((Z)-(2-(2-(2-((Z)-3, 5-di-
tert-butyl-2-hydroxybenzylideneamino) phenoxy) ethoxy) phenylimino) methyl)-4, 6-di-tert …
tert-butyl-2-hydroxybenzylideneamino) phenoxy) ethoxy) phenylimino) methyl)-4, 6-di-tert …
Electron density, charge transfer, solvent effect and molecular spectroscopic studies on 2, 2-Dimethyl-N-pyridin-4-yl-propionamide–A potential antioxidant
M Sumithra, N Sundaraganesan, R Rajesh… - Computational and …, 2023 - Elsevier
Quantum-level theoretical studies employing density functional theory and spectral methods
such as Fourier Transform-Raman, Fourier Transform-Infrared, and Ultraviolet–Visible have …
such as Fourier Transform-Raman, Fourier Transform-Infrared, and Ultraviolet–Visible have …
Inhibitors of Heptosyltransferase I to prevent heptose transfer against antibiotic resistance of E. coli: Energetics and stability analysis by DFT and molecular dynamics
Abstract Heptosyltransferase I (HEP I) belongs to the broad family of glycosyltransferase-B
(GT-B) enzymes, which transfers heptose sugar necessary for the lipopolysaccharide (LPS) …
(GT-B) enzymes, which transfers heptose sugar necessary for the lipopolysaccharide (LPS) …
Experimental, theoretical, hirschfeld surface, electronic excitation and molecular docking studies on fomepizole (4-Methyl-1H-pyrazole)
K Pooja, A Fatima, A Sharma, K Garima… - Journal of Molecular …, 2022 - Elsevier
Methylpyrazole (4-MP) with the trade name Fomepizole studied Experimentally and
theoretically. Theoretical calculations carried out by Density Functional Theory (DFT) with …
theoretically. Theoretical calculations carried out by Density Functional Theory (DFT) with …
Antifungal plant flavonoids identified in silico with potential to control rice blast disease caused by Magnaporthe oryzae
Rice blast disease, caused by the fungus Magnaporthe oryzae, poses a severe threat to rice
production, particularly in Asia where rice is a staple food. Concerns over fungicide …
production, particularly in Asia where rice is a staple food. Concerns over fungicide …
Non-covalent interaction, topology, molecular properties, spectral and quantum chemical analysis of 2, 5-dinitrophenol
Density functional theory (DFT) using the Becke-3-Parameter-Lee-Yang-Parr (B3LYP)
functional and Ab-initio (HF) with the 6–311++ G (d, p) basis set were employed to …
functional and Ab-initio (HF) with the 6–311++ G (d, p) basis set were employed to …
Can Duvelisib and Eganelisib work for both cancer and COVID-19? Molecular-level insights from MD simulations and enhanced samplings
SARS-CoV-2 has caused severe illness and anxiety worldwide, evolving into more dreadful
variants capable of evading the host's immunity. Cytokine storms, led by PI3Kγ, are common …
variants capable of evading the host's immunity. Cytokine storms, led by PI3Kγ, are common …