Synthesis, anticancer evaluation, in‐silico ADMET and molecular docking studies for tailored pyrazolo‐benzothiazole hybrids
Sign Up to like & getrecommendations! Published in 2024 at "Asian Journal of Organic Chemistry"
DOI: 10.1002/ajoc.202400187
Abstract: The present article demonstrates the regioselective synthesis, characterization, and biological evaluation of eighteen novel pyrazolo‐benzothiazole hybrid molecules 5a‐5r. We have utilized β,β‐ditosyloxy ketones protocol to synthesize these hybrid molecules. The synthesized compounds were tested for… read more here.
Keywords: molecular docking; docking studies; cancer; synthesis ... See more keywords
Design and Study of Novel Ni(II), Co(II), and Cu(II) Complexes With Hydrazone Ligand: Structural Characterization, DFT Analysis, and Assessment of Cytotoxic and Antioxidant Activities Supported by Molecular Docking Studies
Sign Up to like & getrecommendations! Published in 2025 at "Applied Organometallic Chemistry"
DOI: 10.1002/aoc.70344
Abstract: A series of Ni(II), Co(II), and Cu(II) complexes with N′1,N′2‐bis((E)‐1‐(pyridin‐2‐yl)ethylidene)oxalohydrazide (H2OHS) were synthesized and characterized using FT‐IR, UV–Vis, NMR, ESR, and thermal analyses. Density functional theory (DFT) calculations confirmed structural stability, electronic properties, HOMO–LUMO gaps,… read more here.
Keywords: molecular docking; docking studies; study novel; complexes hydrazone ... See more keywords
Synthesis, structural, biological applications, DFT, molecular docking studies on Fe(III), Co(II), and Ni(II) complexes incorporating 2‐(pyridin‐2‐yl)phenol and 1H‐benzimidazole‐2‐carboxylic acid
Sign Up to like & getrecommendations! Published in 2024 at "Applied Organometallic Chemistry"
DOI: 10.1002/aoc.7661
Abstract: This study provides a detailed investigation into the synthesis, characterization, and biological activities of the coordination compounds FePPHBZC, CoPPHBZC, and NiPPHBZC. These compounds were synthesized with high yields by reacting chloride salts of Iron, Cobalt,… read more here.
Keywords: molecular docking; docking studies; benzimidazole carboxylic; pyridin phenol ... See more keywords
Selective Metal‐Coordinated Nanodrugs Based on Thiazine Moiety for Anticancer Therapeutics: Spectroscopic, Theoretical, and Molecular Docking Studies
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DOI: 10.1002/aoc.7840
Abstract: The current study involved production, comprehensive structural analysis, and physicochemical characterizing of two distinctive complexes namely, Cu(TBH) and Zn(TBH); TBH donor ligand: N′‐(1‐(3,6‐dihydro‐4‐hydroxy‐2,6‐dioxo‐2H‐1,3‐thiazin‐5‐yl)ethylidene)‐2‐hydroxybenzohydrazide) using a wide range of analytical methods, including elemental analysis, UV–Vis, FT‐IR,… read more here.
Keywords: docking studies; anticancer; cell line; geometry ... See more keywords
In Silico Docking Studies, ADMET Properties, DNA Interaction, and Biological and in Vivo Anti‐Inflammatory Studies of Schiff Base Metal Complexes Derived From o‐Hydroxyacetophenone
Sign Up to like & getrecommendations! Published in 2024 at "Applied Organometallic Chemistry"
DOI: 10.1002/aoc.7949
Abstract: [Fe(L)2Cl(H2O)] (1), [Co(L)2(H2O)2] (2), [Ni(L)2] (3), and [Cu(L)2] (4) complexes of Schiff base ligand (L), (Z)‐2‐(1‐((furan‐2‐ylmethyl)imino)ethyl)phenol were synthesized and characterized using Spectro analytical techniques. Studies on DNA binding revealed an intercalation binding mode with a… read more here.
Keywords: silico docking; anti inflammatory; docking studies; schiff base ... See more keywords
2‐Aminoaryl‐3,5‐diaryl pyrazines: Synthesis, biological evaluation against Mycobacterium tuberculosis and docking studies
Sign Up to like & getrecommendations! Published in 2020 at "Archiv der Pharmazie"
DOI: 10.1002/ardp.201900368
Abstract: Rationally designed Mycobacterium tuberculosis (Mtb) inhibitors were synthesized under Buchwald conditions using Pd2(dba)3/xantphos and the compounds were investigated for their biological activity against the Mtb standard strain H37Rv and two other clinically isolated multidrug‐resistant strains… read more here.
Keywords: docking studies; diaryl pyrazines; aminoaryl diaryl; mycobacterium tuberculosis ... See more keywords
Synthesis, anti‐inflammatory activity, and molecular docking studies of some novel Mannich bases of the 1,3,4‐oxadiazole‐2(3H)‐thione scaffold
Sign Up to like & getrecommendations! Published in 2020 at "Archiv der Pharmazie"
DOI: 10.1002/ardp.202000061
Abstract: A series of novel ibuprofen and salicylic acid‐based 3,5‐disubstituted‐1,3,4‐oxadiazole‐2(3H)‐thione derivatives was synthesized, and they were evaluated as potential anti‐inflammatory agents. Following the structure identification studies employing IR, 1H nuclear magnetic resonance (NMR), 13C NMR, and… read more here.
Keywords: anti inflammatory; docking studies; oxadiazole thione; synthesis anti ... See more keywords
Triazolo‐linked benzimidazoles as tubulin polymerization inhibitors and DNA intercalators: Design, synthesis, cytotoxicity, and docking studies
Sign Up to like & getrecommendations! Published in 2023 at "Archiv der Pharmazie"
DOI: 10.1002/ardp.202200449
Abstract: A simple “click” protocol was employed in the quest of synthesizing 1,2,3‐triazole‐linked benzimidazoles as promising anticancer agents on various human cancer cell lines such as A549, HCT116, SK‐Mel‐28, HT‐29, and MCF‐7. Compound 12j demonstrated significant… read more here.
Keywords: dna; cytotoxicity; docking studies; tubulin polymerization ... See more keywords
Design, Synthesis, Structure‐Activity Relationship and Docking Studies of Novel Functionalized Arylvinyl‐1,2,4‐Trioxanes as Potent Antiplasmodial as well as Anticancer Agents
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DOI: 10.1002/cmdc.202000045
Abstract: A novel series of synthetic functionalized arylvinyl‐1,2,4‐trioxanes (8 a–p) has been prepared and assessed for their in vitro antiplasmodial activity against the chloroquine‐resistant Pf INDO strain of Plasmodium falciparum by using a SYBR green‐I fluorescence assay. Compounds… read more here.
Keywords: functionalized arylvinyl; docking studies; arylvinyl trioxanes; ic50 ... See more keywords
Structural insights into anticancer activity of D-ring modified estrone derivatives using their lipophilicity in estimation of SAR and molecular docking studies.
Sign Up to like & getrecommendations! Published in 2017 at "Drug testing and analysis"
DOI: 10.1002/dta.2242
Abstract: Many forms of breast carcinoma are hormone-dependent and therefore development of novel aromatase inhibitors is of particular interest. Since brain metastases are frequent in patients with advanced breast carcinoma, one of the goals of modern… read more here.
Keywords: docking studies; analysis; lipophilicity; structural insights ... See more keywords
Preparation, DFT calculations, docking studies, antioxidant, and anticancer properties of new pyrazole and pyridine derivatives
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Biochemical and Molecular Toxicology"
DOI: 10.1002/jbt.23135
Abstract: Seven novel pyrazole derivatives (4a–g) and four novel starting compounds incorporating substituted pyridine moieties were synthesized successfully. Cell viability assay for the tested compounds was performed, and the inhibitory concentrationlogarithmic 50 (LogIC50) values of the… read more here.
Keywords: preparation dft; pyridine; activity; docking studies ... See more keywords