Computational and experimental characterisation of a new (R)-camphor-Thiazolidinone derivative: A combined approach for structure optimisation and activity …
This study describes the synthesis, characterisation, in-silico exploration, and theoretical
investigation of a novel 5-Methyl-2-(((1S, 4R)-1, 7, 7-trimethylbicyclo [2.2. 1] heptan-2 …
investigation of a novel 5-Methyl-2-(((1S, 4R)-1, 7, 7-trimethylbicyclo [2.2. 1] heptan-2 …
Hydration effects on molecular structure, vibrational, electronic properties, drug-likeness analysis, molecular docking, and molecular dynamics studies of (Z)-3-(2-oxo …
SJ Koyambo-Konzapa, SO Aljazzar… - Journal of Molecular …, 2024 - Elsevier
This study examines how solvation models, including COSMO, CPCM, PCM, and SMD,
affect the conformations, molecular structure, vibrational behaviors, and electronic properties …
affect the conformations, molecular structure, vibrational behaviors, and electronic properties …
Adsorption and orientation characteristics of 1-methylpyrrole-2-carbonyl chloride using SERS and DFT investigations
In the present investigation, the conformational analysis was carried out to predict the most
stable molecular structure of the 1-Methylpyrrole-2-carbonyl chloride (MPCC) molecule …
stable molecular structure of the 1-Methylpyrrole-2-carbonyl chloride (MPCC) molecule …
Spectroscopic, Solvent Effect, Molecular Docking and Molecular Dynamics Investigations on Phytocompounds from Elettaria cardamomum against Covid-19
R Sangeetha, R Premkumar, SS Maithili… - Polycyclic Aromatic …, 2023 - Taylor & Francis
To date, the globe has seen the many manifestations of Coronavirus. Outbreaks of various
mutant strains of Coronavirus have been a severe threat to people, health, and medical …
mutant strains of Coronavirus have been a severe threat to people, health, and medical …
Virtual screening, molecular docking, molecular dynamics and quantum chemical studies on (2-methoxy-4-prop-2-enylphenyl) N-(2-methoxy-4-nitrophenyl) …
T Rajesh Kumar, R Premkumar… - Journal of …, 2023 - Taylor & Francis
HDAC protein is associated with hepatocellular carcinoma. Different medicinal plants were
selected for this study to analyze the inhibitory efficacy against the target protein, HDAC …
selected for this study to analyze the inhibitory efficacy against the target protein, HDAC …
Solvent effects on the structural, spectroscopic, electronic properties, NCI-RDG analysis, molecular docking and molecular dynamics studies of 1-benzyl-indole-3 …
SJ Koyambo-Konzapa, R Premkumar, G Amolo… - Journal of Molecular …, 2024 - Elsevier
This investigation focuses on the 1-benzyl-indole-3-carbinol (1-benzyl-I3C) molecule and its
capacity as a drug to combat breast cancer. The research employs different computational …
capacity as a drug to combat breast cancer. The research employs different computational …
Synthesis, Spectroscopic Characterization, Molecular Docking and in Vitro Cytotoxicity Evaluation Studies on 6-Methoxy-8-Nitroquinoline Hydrogen Sulphate: A Novel …
R Geetha, MR Meera, C Vijayakumar… - Polycyclic Aromatic …, 2023 - Taylor & Francis
Abstract The 6-Methoxy-8-nitroquinoline hydrogen sulfate (6M8NQHS) molecule has been
studied using density functional theory (DFT) with thorough and accurate vibrational and …
studied using density functional theory (DFT) with thorough and accurate vibrational and …
Structure, Spectroscopic Investigation, Molecular Docking and In vitro Cytotoxicity Studies on 4,7-dihydroxycoumarin: A Breast Cancer Drug
M Ramuthai, S Jeyavijayan, R Premkumar… - Journal of …, 2022 - World Scientific
Coumarin derivatives are broadly used as anti-inflammatory, antioxidants, anticancer, and
antiviral drugs in recent years. In particular, hydroxy coumarins have great importance …
antiviral drugs in recent years. In particular, hydroxy coumarins have great importance …
Spectroscopic Characterization, Quantum Chemical Studies, Molecular Docking and Drug Likeness of 5-Acetyl-2, 4 Dimethyl-1H-Pyrrole-3-Carboxylic Acid as a …
A Kavi Bharathi, S Christopher Jeyaseelan… - Polycyclic Aromatic …, 2024 - Taylor & Francis
In the present study, 5-Acetyl-2, 4-Dimethyl-1H-Pyrrole-3-Carboxylic acid (ADPC) were
characterized by spectroscopic investigations employing FT-IR, FT-Raman, UV-Vis, and …
characterized by spectroscopic investigations employing FT-IR, FT-Raman, UV-Vis, and …
4-Fluorochalcone as a Novel Therapeutic Agent for Cervical Cancer: An In-Depth Spectroscopic and Computational Study
K Langeswaran, S AlGarni… - Journal of Molecular …, 2024 - Elsevier
This study investigates 4-Fluorochalcone as a potential anticancer agent using both
experimental and computational methods. FT-IR, FT-Raman, and UV-Vis spectroscopy …
experimental and computational methods. FT-IR, FT-Raman, and UV-Vis spectroscopy …