Green synthesis, electrochemical, DFT studies and MD simulation of novel synthesized thiourea derivatives on carbon steel corrosion inhibition in 1.0 M HCl
TH El-Mokadem, AI Hashem, NEA Abd El-Sattar… - Journal of Molecular …, 2023 - Elsevier
The corrosion inhibiting effect of four new synthesized thiourea derivatives compounds, their
structures were identified based on spectral data 1 H NMR and FTIR spectra, namely N-((2 …
structures were identified based on spectral data 1 H NMR and FTIR spectra, namely N-((2 …
Synthesis, solvent role (water and DMSO), antimicrobial activity, reactivity analysis, inter and intramolecular charge transfer, topology, and molecular docking studies …
N Elangovan, S Sowrirajan, N Arumugam… - Journal of Molecular …, 2023 - Elsevier
In the current study, a molecule (E)-3-(((9H-purin-6-yl) imino) methyl) phenol (A3H) was
made and its structure was characterized through the application of spectroscopic …
made and its structure was characterized through the application of spectroscopic …
Investigation on the molecular, electronic, biological and spectroscopic properties of a novel cobalt complex: An intuition from an experimental and computational …
J Makhlouf, H Louis, I Benjamin, BB Isang, CF Fidelis… - Polyhedron, 2023 - Elsevier
The preparation, spectroscopic, biological and electrical characterization, in addition of the X-
ray crystal structure investigation of a novel tree-dimensional compound [C 6 H 16 N 2 Co …
ray crystal structure investigation of a novel tree-dimensional compound [C 6 H 16 N 2 Co …
Structure-based drug design, molecular dynamics simulation, ADMET, and quantum chemical studies of some thiazolinones targeting influenza neuraminidase
The genetic mutability of the influenza virus leads to the existence of drug-resistant strains
which is dangerous, particularly with the lingering coronavirus disease (COVID-19). This …
which is dangerous, particularly with the lingering coronavirus disease (COVID-19). This …
Theoretical Investigation on Solvents Effect in Molecular Structure (TD-DFT, MEP, HOMO-LUMO), Topological Analysis and Molecular Docking Studies of N-(5-((4 …
N Elangovan, S Sowrirajan, N Arumugam… - Polycyclic Aromatic …, 2023 - Taylor & Francis
B3LYP/cc-pVDZ generated the best N-(5-((4-ethylpiperazin-1-yl) methyl) pyridin-2-yl)-5-
fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo [d] imidazol-6-yl) pyrimidin-2-amine (TA) …
fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo [d] imidazol-6-yl) pyrimidin-2-amine (TA) …
[HTML][HTML] Theoretical investigation, solvation effect, topology, NCI and molecular docking studies on potential Pemigatinib
T Kaviya, P Rajkumar, N Elangovan, T Arulmozhi… - Chemical Physics …, 2023 - Elsevier
The titled compound TA structure was optimized in B3LYP/cc-pVDZ basis set using
Gaussian software. In natural bond orbital analysis the highest stabilization energy is 82.3 …
Gaussian software. In natural bond orbital analysis the highest stabilization energy is 82.3 …
[HTML][HTML] DFT/TDDFT calculations of geometry optimization, electronic structure and spectral properties of clevudine and telbivudine for treatment of chronic hepatitis B
DF Tegegn, HZ Belachew, AO Salau - Scientific Reports, 2024 - nature.com
Chronic hepatitis B remains a worldwide health concern. Presently, many drugs, such as
Clevudine and Telbivudine, are recommended for the treatment of chronic hepatitis B …
Clevudine and Telbivudine, are recommended for the treatment of chronic hepatitis B …
Importance of solvent roles in molecular, electronic and dynamical properties, thermodynamic quantities, Mulliken charges, reactive analysis and molecular docking of …
M Lawrence, P Rajesh, A Irfan, S Muthu - Journal of Molecular Liquids, 2023 - Elsevier
Abstract The 2-Bromo-1H-imidazole-4, 5-dicarbonitrile (2B1HID) molecule is studied by
quantum mechanical and vibrational spectroscopic methods. Atoms In Molecules (AIM) was …
quantum mechanical and vibrational spectroscopic methods. Atoms In Molecules (AIM) was …
Synthesis, spectral features, electronic structure studies, and molecular docking analysis of a Schiffbase (E)‐1‐(4‐chlorophenyl)‐N‐(nitrophenyl) methanimine from 4 …
EP Diya, M Unni, KJ Rajimon… - Vietnam Journal of …, 2023 - Wiley Online Library
Abstract The compound (E)‐1‐(4‐chlorophenyl)‐N‐(nitrophenyl) methanimine was
synthesised and characterised using techniques FTIR, UV‐Vis, NMR and it was compared …
synthesised and characterised using techniques FTIR, UV‐Vis, NMR and it was compared …
[HTML][HTML] Lipophilicity and ADMET analysis of quinoline-1, 4-quinone hybrids
M Kadela-Tomanek, M Jastrzębska, E Chrobak… - Pharmaceutics, 2023 - mdpi.com
Lipophilicity is one of the basic properties of a potential drug determining its solubility in non-
polar solvents and, consequently, its ability to passively penetrate the cell membrane, as …
polar solvents and, consequently, its ability to passively penetrate the cell membrane, as …