Computational evaluation on molecular structure (Monomer, Dimer), RDG, ELF, electronic (HOMO-LUMO, MEP) properties, and spectroscopic profiling of 8 …
F Basha, FLA Khan, S Muthu, M Raja - Computational and Theoretical …, 2021 - Elsevier
In the present study, structural, wavefunctional, electronic and charge transfer properties of 8-
Quinolinesulfonamide are investigated by making the use of DFT tools Gaussian 16 W, and …
Quinolinesulfonamide are investigated by making the use of DFT tools Gaussian 16 W, and …
Synthesis, structural investigation, computational study, antimicrobial activity and molecular docking studies of novel synthesized (E)-4-((pyridine-4-ylmethylene) …
N Elangovan, S Sowrirajan, KP Manoj… - Journal of Molecular …, 2021 - Elsevier
Abstract The new (E)-4-((pyridine-4-ylmethylene) amino)-N-(pyrimidin-2-yl)
benzenesulfonamide (PY4DA) compound was synthesis with condensation of pyridine-4 …
benzenesulfonamide (PY4DA) compound was synthesis with condensation of pyridine-4 …
Computational investigation on structural and reactive sites (HOMO-LUMO, MEP, NBO, NPA, ELF, LOL, RDG) identification, pharmacokinetic (ADME) properties and …
N Elangovan, R Sangeetha, S Sowrirajan… - Analytical Chemistry …, 2022 - Taylor & Francis
Abstract (E)-4-((4-chlorobenzylidene) amino) benzene sulfonamide molecule has been
optimized and characterized by DFT/B3LYP/6-311++ G (d, p) quantum computational …
optimized and characterized by DFT/B3LYP/6-311++ G (d, p) quantum computational …
Structural and physico-chemical evaluation of melatonin and its solution-state excited properties, with emphasis on its binding with novel coronavirus proteins
Melatonin is a natural hormone from the pineal gland that regulates the sleep-wake cycle.
We examined the structure and physico-chemical properties of melatonin using electronic …
We examined the structure and physico-chemical properties of melatonin using electronic …
Quasi liquid Schiff bases from trans-2-hexenal and cytosine and l-leucine with potential antieczematic and antiarthritic activities: Synthesis, structure and quantum …
P Surendar, T Pooventhiran, S Rajam… - Journal of Molecular …, 2021 - Elsevier
Abstract Trans-2-hexenal, a naturally compound found to be present abundantly in tea. We
synthesized imines/Schiff bases by the condensation of trans-2-hexenal with bioactive …
synthesized imines/Schiff bases by the condensation of trans-2-hexenal with bioactive …
Concentration and solvent dependent SERS, DFT, MD simulations and molecular docking studies of a thioxothiazolidine derivative with antimicrobial properties
Spectroscopic analysis, DFT studies and surface enhanced Raman scattering of
antimicrobial bioactive (Z)-2-[5-(5-bromo-2-hydroxybenzylidene)-4-oxo-2-thioxothiazolidin-3 …
antimicrobial bioactive (Z)-2-[5-(5-bromo-2-hydroxybenzylidene)-4-oxo-2-thioxothiazolidin-3 …
Synthesis, spectral properties, chemical descriptors and light harvesting studies of a new bioactive azo imidazole compound
The manuscript presents the synthesis and detailed spectral calculations of a new
azoimidazole compound 1-[2-(2-hydroxy-3-methoxy-5-phenylazobenzaldeneamino) ethyl]-3 …
azoimidazole compound 1-[2-(2-hydroxy-3-methoxy-5-phenylazobenzaldeneamino) ethyl]-3 …
Novel piperazine–chalcone hybrids and related pyrazoline analogues targeting VEGFR-2 kinase; design, synthesis, molecular docking studies, and anticancer …
MF Ahmed, EY Santali, R El-Haggar - Journal of enzyme inhibition …, 2021 - Taylor & Francis
New piperazine–chalcone hybrids and related pyrazoline derivatives have been designed
and synthesised as potential vascular endothelial growth factor receptor-2 (VEGFR-2) …
and synthesised as potential vascular endothelial growth factor receptor-2 (VEGFR-2) …
[PDF][PDF] Organic quasi-liquid Schiff bases from biomolecules: Synthesis, structure and quantum mechanical studies
P Surendar, T Pooventhiran… - … Res. Appl. Chem, 2023 - biointerfaceresearch.com
Phenylacetaldehyde, a naturally occurring plant-derived, occurs in vegetables and flowers
during storage. We synthesized Schiff bases using phenylacetaldehyde and three natural …
during storage. We synthesized Schiff bases using phenylacetaldehyde and three natural …
Detailed spectra, electronic properties, qualitative non-covalent interaction analysis, solvatochromism, docking and molecular dynamics simulations in different solvent …
T Pooventhiran, U Bhattacharyya, DJ Rao… - Structural Chemistry, 2020 - Springer
Cenobamate, which is a voltage-gated sodium channel (VGSC) blocker, finds its full
application in several anti-epileptic medications. This manuscript tries to look at the structure …
application in several anti-epileptic medications. This manuscript tries to look at the structure …