[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 …

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 …

Computational study of benzothiazole derivatives for conformational, thermodynamic and spectroscopic features and their potential to act as antibacterials

A Mubarik, S Mahmood, N Rasool, MA Hashmi… - Crystals, 2022 - mdpi.com
Benzothiazole analogs are very interesting due to their potential activity against several
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 …

[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) …

Synthesis and characterization of novel thiazole derivatives as potential anticancer agents: Molecular docking and DFT studies

R Raveesha, AM Anusuya, AV Raghu, KY Kumar… - Computational …, 2022 - Elsevier
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 …

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 …

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 …

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 …

[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 …