Speculative assessment, molecular composition, PDOS, topology exploration (ELF, LOL, RDG), ligand-protein interactions, on 5-bromo-3-nitropyridine-2-carbonitrile
K Arulaabaranam, S Muthu, G Mani, ASB Geoffrey - Heliyon, 2021 - cell.com
Abstract Computational calculations of 5-bromo-3-nitropyridine-2-carbonitrile (5B3N2C) on
molecular structure and on energy are implemented using the 6-311++ G (d, p) basis set by …
molecular structure and on energy are implemented using the 6-311++ G (d, p) basis set by …
Synthesis, characterization and spectroscopic investigation of N-(2-acetylbenzofuran-3-yl) acrylamide monomer: Molecular structure, HOMO–LUMO study, TD-DFT …
E Barim, F Akman - Journal of Molecular Structure, 2019 - Elsevier
In this study, a novel acrylamide monomer was synthesized and characterized by UV-Vis, FT-
IR and 1 H NMR measurements. The acrylamide monomer namely, N-(2-acetyl-benzofuran …
IR and 1 H NMR measurements. The acrylamide monomer namely, N-(2-acetyl-benzofuran …
A possible potential COVID-19 drug candidate: Diethyl 2-(2-(2-(3-methyl-2-oxoquinoxalin-1 (2H)-yl) acetyl) hydrazono) malonate: Docking of disordered independent …
This study reports the synthesis, characterization and importance of a novel diethyl 2-(2-(2-
(3-methyl-2-oxoquinoxalin-1 (2H)-yl) acetyl) hydrazono) malonate (MQOAHM). Two …
(3-methyl-2-oxoquinoxalin-1 (2H)-yl) acetyl) hydrazono) malonate (MQOAHM). Two …
The effect of complex formation on the static and frequency-dependent nonlinear optical properties: A combined experimental and theoretical investigation
A novel mixed ligand Mn (II) complex of 6-Bromopyridine-2-carboxylic acid (6Brpca) and 4,
4′-dimethyl-2, 2′-dipyridyl has been prepared and structurally characterized using single …
4′-dimethyl-2, 2′-dipyridyl has been prepared and structurally characterized using single …
Structural, spectral, thermodynamical, NLO, HOMO, LUMO and NBO analysis of fluconazole
K Chandrasekaran, RT Kumar - Spectrochimica Acta Part A: Molecular and …, 2015 - Elsevier
Fluconazole is an efficient antifungal drug used in the treatment and prevention of superficial
and systemic fungal infections. The molecular structure, fundamental vibrational …
and systemic fungal infections. The molecular structure, fundamental vibrational …
Barrier potential, structure (monomer and dimer), inter-and intra-molecular interactions, vibrational analysis, Fukui functions, MESP, NBO, UV and NMR analysis of …
G Ramesh, BV Reddy - Polycyclic Aromatic Compounds, 2023 - Taylor & Francis
Abstract Pyridine-3-carboxylic (or nicotinic)(P3CA) acid has been recorded by using different
spectroscopic tools like NMR (13C, 1H), UV–Vis, FT-IR and FT-Raman spectral analysis …
spectroscopic tools like NMR (13C, 1H), UV–Vis, FT-IR and FT-Raman spectral analysis …
Electrochemical DNA biosensor based on poly (2, 6-pyridinedicarboxylic acid) modified glassy carbon electrode for the determination of anticancer drug gemcitabine
In this study, a simple methodology was used to develop a new electrochemical DNA
biosensor based on poly (2, 6-pyridinedicarboxylic acid)(P (PDCA)) modified glassy carbon …
biosensor based on poly (2, 6-pyridinedicarboxylic acid)(P (PDCA)) modified glassy carbon …
Vibrational analysis, electronic structure and nonlinear optical properties of Levofloxacin by density functional theory
The Fourier transform (FT-IR) spectrum of Levofloxacin was recorded in the region 4000–
400cm− 1 and a complete vibrational assignment of fundamental vibrational modes of the …
400cm− 1 and a complete vibrational assignment of fundamental vibrational modes of the …
Complex of 4-(2-aminophenyl)− 1, 2, 3-thiadiazole with 2, 3-dichloro-5, 6-dicyano-1, 4-benzoquinone: Experimental study and investigation at different exchange …
H Bougherara, R Kadri, M Kadri, M Yekhlef… - Journal of Molecular …, 2021 - Elsevier
Abstract The complex formation between 4-(2-aminophenyl)− 1, 2, 3-thiadiazole (ATDZ) and
2, 3-dichloro-5, 6-dicyano-1, 4-benzoquinone (DDQ) was studied experimentally and with …
2, 3-dichloro-5, 6-dicyano-1, 4-benzoquinone (DDQ) was studied experimentally and with …
Synthesis, molecular structure and multiple biological activities of N-(3-methoxyphenyl)-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
R Nithyabalaji, H Krishnan, R Sribalan - Journal of Molecular Structure, 2019 - Elsevier
A new molecule of pyridylpyrazole amide (PPA) was successfully synthesized and
systematically characterized by using NMR, ESI-MS and absorption (FT-IR and UV–Vis) …
systematically characterized by using NMR, ESI-MS and absorption (FT-IR and UV–Vis) …