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 …
Synthesis, spectroscopic characterization, molecular docking and in vitro cytotoxicity investigations on 8-Amino-6-Methoxy Quinolinium Picrate: a novel breast cancer …
R Geetha, MR Meera, C Vijayakumar… - Journal of …, 2023 - Taylor & Francis
Abstract Density Functional Theory (DFT) studies of the 8-Amino-6-Methoxy Quinolinium
Picrate (8A6MQP) molecule have been carried out with extensive and accurate …
Picrate (8A6MQP) molecule have been carried out with extensive and accurate …
Comparative investigation of Cu (II) complexes with dithiocarbazate: Structural design, theoretical calculation, and in vitro antitumor activity
CDQO Cavalcante, E Garcia, THA da Mota… - Journal of Inorganic …, 2022 - Elsevier
The present work reports the synthesis and investigation by semi-empirical Density
Functional Theory (DFT), physical chemistry, and spectroscopic methods of two …
Functional Theory (DFT), physical chemistry, and spectroscopic methods of two …
Spectroscopic, quantum chemical, molecular docking and molecular dynamics investigations of hydroxylic indole-3-pyruvic acid: A potent candidate for nonlinear …
SJ Koyambo-Konzapa… - Journal of …, 2022 - Taylor & Francis
In this paper, a complete theoretical investigation of hydroxylic indole-3-pyruvic acid (HIPyA)
molecule was performed using the DFT quantum chemical, molecular docking and …
molecule was performed using the DFT quantum chemical, molecular docking and …
Spectroscopic characterization, quantum chemical and molecular docking studies on 1-chloroanthraquinone: a novel oral squamous cell carcinoma drug
T Valarmathi, R Premkumar… - Polycyclic Aromatic …, 2024 - Taylor & Francis
Anthraquinone derivatives are well recognized for their anticancer activities and
pharmacological properties. In the present study, comprehensive theoretical and …
pharmacological properties. In the present study, comprehensive theoretical and …
Spectroscopic Characterization, Quantum Chemical, Molecular Docking, Antibacterial and Anticancer Studies on Ethyl Coumarin-3-Carboxylate: an Antibacterial and …
S S. Mohan, M MR - Polycyclic Aromatic Compounds, 2024 - Taylor & Francis
The detailed theoretical and experimental (FT-IR, FT-Raman, UV-visible) spectroscopy
analyses of the Ethyl Coumarin-3-Carboxylate (ECC) molecule were carried out. The ECC …
analyses of the Ethyl Coumarin-3-Carboxylate (ECC) molecule were carried out. The ECC …
Synthesis and Biofunctional Properties of NaBr/H2O2‐Induced Brominated Uracil Derivatives
Bromouracil derivatives are synthesized using an environmentally acceptable bromination
protocol involving NaBr as a promoter. A minimum of 1.5 equivalent NaBr was required to …
protocol involving NaBr as a promoter. A minimum of 1.5 equivalent NaBr was required to …
Novel horizons of the conformationally-tautomeric transformations of the G· T base pairs: quantum-mechanical investigation
OO Brovarets', A Muradova, DM Hovorun - Molecular Physics, 2022 - Taylor & Francis
This paper represents careful quantum-mechanical investigation with further generalization
of the novel transformation mechanisms for the wobble G· T (wWC) and reverse wobble G· T …
of the novel transformation mechanisms for the wobble G· T (wWC) and reverse wobble G· T …
[PDF][PDF] ASIAN
VB Kartha - Asian Journal of Physics, 2021 - asianjournalofphysics.com
This review shows a short compendium of the structures of cytosine and its tautomeric forms
and the effect of hydration on their geometries. The homo-and hetero-dimer forms were also …
and the effect of hydration on their geometries. The homo-and hetero-dimer forms were also …
[PDF][PDF] Asian Journal of Physics
MA Palafoxa, RR Anupamab… - Asian Journal of …, 2016 - asianjournalofphysics.com
The accuracy of the M06L DFT method in the prediction of the vibrational spectra of 4-amino-
2-chlorobenzonitrile molecule was tested and compared with that of the B3LYP method. The …
2-chlorobenzonitrile molecule was tested and compared with that of the B3LYP method. The …