Exploring the potential of diosgenin as a promising antitumor agent through comprehensive spectroscopic characterization, solvent–solute interactions, topological …
AR Kumar, S Selvaraj, AS Vickram, GPS Mol… - … Acta Part A: Molecular …, 2025 - Elsevier
This study characterizes the steroidal saponin diosgenin by theoretical and experimental
spectroscopic techniques. Theoretical simulations were performed using the DFT/B3LYP/6 …
spectroscopic techniques. Theoretical simulations were performed using the DFT/B3LYP/6 …
Solvation and its influence on the electronic structure and pharmacological activity of 2-fluoro-6-trifluromethyl acetophenone
S Mallika, N Thirughanasambantham, B Revathi… - Journal of Molecular …, 2024 - Elsevier
The molecular framework and vibrational spectra of 2′-Fluoro-6′-Trifluoromethyl
Acetophenone (MA3) in diverse solvent environments are being studied using quantum …
Acetophenone (MA3) in diverse solvent environments are being studied using quantum …
A comprehensive analysis of the molecular packing in the crystal of (4-methoxyphenyl) methyl 4-(4-chlorophenyl)-1, 3-thiazole-2-carboxylate: insights of X-ray …
The novel thiazole derivative (4-methoxyphenyl) methyl 4-(4-chlorophenyl)-1, 3-thiazole-2-
carboxylate (w26) was synthesized by the condensation reaction (CR) and spectroscopically …
carboxylate (w26) was synthesized by the condensation reaction (CR) and spectroscopically …
Quantum chemical computational studies on the structural aspects, spectroscopic properties, hirshfeld surfaces, donor-acceptor interactions and molecular docking of …
C Karnan, S Selvaraj - International Research Journal of …, 2024 - papers.ssrn.com
In the present investigation, computations based on density functional theory (DFT) were
employed to scrutinize the molecular configurations of clascosterone. Optimization was …
employed to scrutinize the molecular configurations of clascosterone. Optimization was …
An experimental and computational exploration on synthesis, structural elucidation, weaker interaction and anticancer activity analysis of novel progesterone …
P Rawat, G Sreevarsha, MK Chauhan, A Ram… - Journal of Molecular …, 2025 - Elsevier
Progesterone oxadiazole (PRODAZ) derivative was synthesized by substituting the α-
hydrogen of acetyl progesterone with iodine and reacting with DMSO and isoniazid. Modern …
hydrogen of acetyl progesterone with iodine and reacting with DMSO and isoniazid. Modern …
Quantum computational investigation into the optoelectronic and NLO properties of C8H8O3. C3H7NO2 single crystal
P Jayaprakash, R Rajamanickam, S Selvaraj - Journal of Molecular …, 2025 - Elsevier
A nonlinear optical material, characterized by delocalized π-π* orbital electrons, was
successfully synthesized from a mixture of C 8 H 8 O 3 and C 3 H 7 NO 2 [D-alanine and d …
successfully synthesized from a mixture of C 8 H 8 O 3 and C 3 H 7 NO 2 [D-alanine and d …
Spectroscopic, computational, docking, and cytotoxicity investigations of 5-chloro-2-mercaptobenzimidazole as an anti-breast cancer medication
VS Kunjumol, S Jeyavijayan, N Karthik… - Spectroscopy …, 2025 - Taylor & Francis
The vibrations were attributed to 5-chloro-2-mercaptobenzimidazole using FTIR and FT-
Raman spectroscopy. The optimized geometrical parameters, IR intensity, and the Raman …
Raman spectroscopy. The optimized geometrical parameters, IR intensity, and the Raman …
Exploring structural and spectroscopic aspects, solvent effect (polar and non-polar) on electronic properties, topological insights, ADME and molecular docking study …
R Manjula, C Pavithra, AR Kumar, KD Devi… - … Acta Part A: Molecular …, 2025 - Elsevier
Thiocolchicoside (TCS), a colchicine derivative, was analyzed using experimental and
theoretical spectroscopic methods. The bond angle C 24-C 30-C 32 showed a simulated …
theoretical spectroscopic methods. The bond angle C 24-C 30-C 32 showed a simulated …
[HTML][HTML] DFT and molecular docking analyses of the effects of solvent polarity and temperature on the structural, electronic, and thermodynamic properties of p …
U Sherefedin, A Belay, K Gudishe, A Kebede… - Results in Physics, 2025 - Elsevier
This study investigated the effects of solvent polarity and temperature on the structural,
electronic, and thermodynamic properties of p-coumaric acid (p-CA) and its interaction with …
electronic, and thermodynamic properties of p-coumaric acid (p-CA) and its interaction with …
Thiosemicarbazone derivatives as potent antidiabetic agents: Synthesis, in vitro, molecular docking and DFT investigations
A library of thiosemicarbazones derivatives have been synthesized by multi step reactions,
characterized and screened for their in vitro α-amylase and α-glucosidase inhibitory actions …
characterized and screened for their in vitro α-amylase and α-glucosidase inhibitory actions …