[PDF][PDF] Natural Bond Orbital Analysis of Some Thiazoline Derivatives as New Antimicrobial and Anticancer Agents
MN MADADI, N Jalali - 2014 - sid.ir
The reduced forms of thiazoles, thiazolines, have attracted a great deal of interest as
privileged scaffolds due to their biological importance. Compounds bearing thiazoline …
privileged scaffolds due to their biological importance. Compounds bearing thiazoline …
Study of Quantitative Structure Activity Relationship of Some Thiazoline Derivatives by Density Functional Theory Method
MN MADADI, N JALALI, A SHAMSOLMAALI - 2014 - sid.ir
Background: Thiazoles derivatives are found in many biologically active compounds
including natural products and pharmaceutical agents [1]. The reduced forms of thiazoles …
including natural products and pharmaceutical agents [1]. The reduced forms of thiazoles …
Computational study of benzothiazole derivatives for conformational, thermodynamic and spectroscopic features and their potential to act as antibacterials
Benzothiazole analogs are very interesting due to their potential activity against several
infections. In this research, five benzothiazole derivatives were studied using density …
infections. In this research, five benzothiazole derivatives were studied using density …
[HTML][HTML] Revisiting activity of some nocodazole analogues as a potential anticancer drugs using molecular docking and DFT calculations
M Khattab, AA Al‐Karmalawy - Frontiers in Chemistry, 2021 - frontiersin.org
Although potential anticancer activities of benzimidazole-based anthelmintic drugs have
been approved by preclinical and clinical studies, modes of binding interactions have not …
been approved by preclinical and clinical studies, modes of binding interactions have not …
[PDF][PDF] Natural bonding orbital (NBO) analysis of 2-(4-chlorophenyl)-1-((furan-2-yl) methyl)-4, 5-dimethyl-1H-imidazole–A DFT study
P Antony Lyla - malayajournal.org
The NBO analysis reveals that the hyper conjugative interaction and charge delocalization
of the present molecule. The NBO interactions of 2-(4-chlorophenyl)-1-((furan-2-yl) methyl) …
of the present molecule. The NBO interactions of 2-(4-chlorophenyl)-1-((furan-2-yl) methyl) …
Synthesis and characterization of novel thiazole derivatives as potential anticancer agents: Molecular docking and DFT studies
New thiazole derivatives (2a-l) were synthesized via the reaction of 2-(3-cyano-4-
isobutoxyphenyl)-4-methylthiazole-5-carboxylic acid with substituted phenyl amines. The …
isobutoxyphenyl)-4-methylthiazole-5-carboxylic acid with substituted phenyl amines. The …
Molecular docking and computational studies investigation on a bioactive anti-cancer drug: Thiazole derivatives
A Viji, R Vijayakumar, V Balachandran… - Indian Journal of …, 2022 - op.niscpr.res.in
In the present work, the 1-Benzyl-3-[2-(3-(4-chlorophenyl)-5-[4-(propan-2-yl) phenyl]-4, 5-
dihydro-1H-pyrazol-1-yl)-4-oxo-4, 5-dihydro-1, 3-thiazol-5 (4H)-ylidene]-2, 3-dihydro-1H …
dihydro-1H-pyrazol-1-yl)-4-oxo-4, 5-dihydro-1, 3-thiazol-5 (4H)-ylidene]-2, 3-dihydro-1H …
Theoretical Study of Benzothiazole and Its Derivatives: Molecular Structure, Spectroscopic Properties, NBO, MEP and TD-DFT Analyses
K Abdoulaye, BA Lucie… - Journal of …, 2024 - publications.article4sub.com
Benzothiazole (BTH) and its derivatives are organic molecules with biologic actions.
Because of their many applications, they are produced on a massive scale and used in a …
Because of their many applications, they are produced on a massive scale and used in a …
Theoretical and Experimental Investigations of antibiotic agents Sulfamethoxazole (SMX) and Trimethoprim (TMP) by Density Functional Theory.
NC Prachalith, MN Ravikantha… - Mapana Journal of …, 2023 - search.ebscohost.com
In this manuscript, a complete theoretical and experimental investigation of antibiotic agents
Sulfamethoxazole (SMX) and Trimethoprim (TMP) was performed at B3LYP, CAM-B3LYP …
Sulfamethoxazole (SMX) and Trimethoprim (TMP) was performed at B3LYP, CAM-B3LYP …
[PDF][PDF] Molecular Structure, NMR, FMO, MEP and NBO Analysis of Ethyl-(Z)-3-phenyl-2-(5-phenyl-2H-1, 2, 3, 4-tetraazol-2-yl)-2-propenoate Based on HF and DFT …
A Ramazani, M Sheikhi, H Yahyaei - Chem. Methodol, 2017 - researchgate.net
Tetrazole derivates are compounds with the high biological activities and various
procedures have been developed for their syntheses [1-4]. Tetrazole derivatives have …
procedures have been developed for their syntheses [1-4]. Tetrazole derivatives have …