Spectroscopic characterization (IR, UV-Vis), and HOMO-LUMO, MEP, NLO, NBO analysis and the antifungal activity for 4-bromo-N-(2-nitrophenyl) benzamide; using …
In this study, the density functional theory was used to explore the spectral and electronic
properties of the title molecule, as well as a molecular docking technique to evaluate its …
properties of the title molecule, as well as a molecular docking technique to evaluate its …
Molecular structure, spectroscopic (FT-IR, FT-Raman, NMR), HOMO-LUMO, chemical reactivity, AIM, ELF, LOL and Molecular docking studies on 1-Benzyl-4-(N-Boc …
S Janani, H Rajagopal, S Muthu, S Aayisha… - Journal of Molecular …, 2021 - Elsevier
In the present study, 1-Benzyl-4-(N-Boc-amino) piperidine was characterized by
spectroscopic investigations employing FT-IR, FT-Raman, UV-Vis and NMR (13 C, 1 H) …
spectroscopic investigations employing FT-IR, FT-Raman, UV-Vis and NMR (13 C, 1 H) …
Experimental and density functional theory (MEP, FMO, NLO, Fukui functions) and antibacterial activity studies on 2-amino-4-(4-nitrophenyl)-5, 6-dihydrobenzo [h] …
In this present work, the target compound, 2-amino-4-(4-nitrophenyl)− 5, 6-dihydrobenzo [h]
quinoline-3-carbonitrile, has been synthesized and characterized by FT-IR, 1 H-NMR, 13 C …
quinoline-3-carbonitrile, has been synthesized and characterized by FT-IR, 1 H-NMR, 13 C …
Elaborated molecular structure, molecular docking and vibrational spectroscopic investigation of N-((4-aminophenyl) sulfonyl) benzamide with Density functional …
F Basha, FLA Khan, S Muthu, M Raja - Chemical Data Collections, 2021 - Elsevier
Abstract The molecule N-((4-aminophenyl) sulfonyl) benzamide was optimized by making
use of density functional theory (DFT) with 6-311++ G (d, p) basis set. The vibrational …
use of density functional theory (DFT) with 6-311++ G (d, p) basis set. The vibrational …
[HTML][HTML] Impact of polar (DMSO, ethanol, water) solvation on geometry, spectroscopy (FT-IR, UV, NMR), quantum chemical parameters, and the antifungal activities of …
Due to their ubiquity and the rise of drug-resistant forms, Candida albicans infections pose a
serious threat to world health. Exploring new molecular possibilities is essential in order to …
serious threat to world health. Exploring new molecular possibilities is essential in order to …
Synthesis, crystal structure, vibrational spectral investigation, intermolecular interactions, chemical reactivity, NLO properties and molecular docking analysis on (E)-N …
In this research, we have compared theoretical and experimental results such as the
molecular structure, vibration frequencies, UV-Vis, chemical shift values of 1 H and 13 C …
molecular structure, vibration frequencies, UV-Vis, chemical shift values of 1 H and 13 C …
Design, synthesis, mechanistic studies and in silico ADME predictions of benzimidazole derivatives as novel antifungal agents
MM Morcoss, MN El Shimaa, RA Ibrahem… - Bioorganic …, 2020 - Elsevier
Herein, novel three series of benzimidazole scaffold bearing hydrazone, 1, 2, 4-triazole and
1, 3, 4-oxadiazole moieties 1-3, 4a-j, 6a-c and 7 derivatives were designed, synthesized and …
1, 3, 4-oxadiazole moieties 1-3, 4a-j, 6a-c and 7 derivatives were designed, synthesized and …
Synthesis, molecular modeling, quantum mechanical calculations and ADME estimation studies of benzimidazole-oxadiazole derivatives as potent antifungal agents
In this study, a series of new 3-((5-(4-(5-substitue-1H-benz [d] imidazol-2-yl) phenyl)-1, 3, 4-
oxadiazol-2-yl) thio)-1-phenyl propane-1-on (4a-4d) derivatives has been designed and …
oxadiazol-2-yl) thio)-1-phenyl propane-1-on (4a-4d) derivatives has been designed and …
Density functional theory and molecular docking investigations of the chemical and antibacterial activities for 1-(4-Hydroxyphenyl)-3-phenylprop-2-en-1-one
The present investigation informs a descriptive study of 1-(4-Hydroxyphenyl)-3-phenylprop-2-
en-1-one compound, by using density functional theory at B3LYP method with 6-311G …
en-1-one compound, by using density functional theory at B3LYP method with 6-311G …
Spectroscopic elucidation (FT-IR, FT-Raman and UV-visible) with NBO, NLO, ELF, LOL, drug likeness and molecular docking analysis on 1-(2-ethylsulfonylethyl)-2 …
P Manjusha, JC Prasana, S Muthu… - Computational Biology and …, 2020 - Elsevier
(2-ethylsulfonylethyl)-2-methyl-5-nitro-imidazole (1EMI) C 8 H 13 N 3 O 4 S also known as
Tinidazole, selected for its antiprotozoal property is extensively used for spectroscopic …
Tinidazole, selected for its antiprotozoal property is extensively used for spectroscopic …