Spectroscopic Characterization, DFT Calculation, and Docking Analysis for Understanding Molecular Interaction Mechanism of Propiconazole and DNA

Kinaytürk, Neslihan Kaya

doi:10.1007/s10812-024-01671-6

J Appl Spectrosc

2024

DOI: 10.1007/s10812-024-01671-6

|View full text |Cite

Spectroscopic Characterization, DFT Calculation, and Docking Analysis for Understanding Molecular Interaction Mechanism of Propiconazole and DNA

Neslihan Kaya Kinaytürk

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2024

Publication Types

Select...

Article3

Relationship

Self Cite0

Independent3

Authors

Journals

Cited by 3 publications

References 21 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

Synthesis of Novel Cu(II), Co(II), Fe(II), and Ni(II) Hydrazone Metal Complexes as Potent Anticancer Agents: Spectroscopic, DFT, Molecular Docking, and MD Simulation Studies

Basaran,

Sogukomerogullari,

Tılahun Muhammed

et al. 2024

ACS Omega

View full text Add to dashboard Cite

Metal complexes [FeL], [NiL]·H 2 O, [CuL], and [CoL]·H 2 O were formed by the ligand ( L , 4-fluoro- N ′-(2-hydroxybenzylidene)benzohydrazide) reacting with Fe(OAc) 2 , Ni(OAc) 2 ·4H 2 O, Cu(OAc) 2 ·H 2 O, and Co(OAc) 2 ·4H 2 O. The produced compounds were characterized using a variety of methods, such as NMR, UV–vis, FT-IR, magnetic susceptibility, elemental analysis, and molar conductivity. The spectrum of the data indicates that the geometry of the complex molecular structures is octahedral with six coordination sites. The ligand and its different metal complexes were tested in a human lung cancer cell line and a normal embryonic kidney cell line. A cytotoxic assay revealed that L-Cu is the most potent chelate against cancer cell lines. A computational study was performed to rationalize this finding. The binding potential of relatively active compounds to a suitable target was analyzed. For this purpose, a target that is known to be inhibited by small compounds with a scaffold similar to that of the synthesized compounds, lysine-specific demethylase 1 (LSD1), was first determined. Molecular docking studies demonstrated that L-Cu has a high binding potential to LSD1 at a level comparable to that of a standard ligand. Molecular dynamics (MD) simulations revealed that L-Cu and L form stable complexes with the enzyme. Furthermore, the MD simulation study showed that L-Cu remained inside the binding pocket of the enzyme during the 200 ns simulation period. Density functional theory (DFT) studies demonstrated that the chemical stability of L was higher than that of its chelate form, L-Cu .

show abstract

Synthesis of Novel Cu(II), Co(II), Fe(II), and Ni(II) Hydrazone Metal Complexes as Potent Anticancer Agents: Spectroscopic, DFT, Molecular Docking, and MD Simulation Studies

Basaran,

Sogukomerogullari,

Tılahun Muhammed

et al. 2024

ACS Omega

View full text Add to dashboard Cite

show abstract

Comprehensive analysis of Indacaterol and Theophylline molecules: insights from DFT, FTIR, Raman, UV, molecular docking, and ADMET studies

Çatal,

Kaya Kinaytürk

2024

Spectroscopy Letters

View full text Add to dashboard Cite

Hydrazide-hydrazones as novel antioxidants - in vitro, molecular docking and DFT studies

Mateev,

Tilahun Muhammed,

Irfan

et al. 2024

PHAR

View full text Add to dashboard Cite

The pathogenesis of many diseases, such as obesity, depression, cancer, cataract, and neurodegenerative diseases, is related to the generation of reactive oxygen species (ROS). Structures possessing radical-scavenging properties act as antioxidants and they could prevent the progression of the aforementioned diseases. Therefore, the current work was focused on the resynthesis and the antioxidant evaluation of 13 hydrazide-hydrazones. Two in vitro tests - DPPH and ABTS, were applied for the determination of the antioxidant capacities. The free-radical scavenging assays displayed that the hydrazide-hydrazone synthesized after condensation with a salicylaldehyde (5b) is the most potent antioxidant. The in vitro evaluation through the ABTS test showed that the former structure has greater antioxidant properties compared with the used standard - Trolox (6-Hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid). In concentrations of 31 µM, the pyrrole-based structure showed 35.77% radical-scavenging effects. A possible binding conformation of the most active hydrazide-hydrazone in the active site of NADPH oxidase was visualised through docking simulations. The active amino acids involved in the stabilisation of the complexes were discussed. DFT studies demonstrated that 5b is a stable structure with good hydrogen and electron donating properties. Overall, the pyrrole-based hydrazide-hydrazone possesses promising antioxidant properties, however further in vitro/in vivo biological evaluations are required.

show abstract

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Spectroscopic Characterization, DFT Calculation, and Docking Analysis for Understanding Molecular Interaction Mechanism of Propiconazole and DNA

Cited by 3 publications

References 21 publications

Synthesis of Novel Cu(II), Co(II), Fe(II), and Ni(II) Hydrazone Metal Complexes as Potent Anticancer Agents: Spectroscopic, DFT, Molecular Docking, and MD Simulation Studies

Synthesis of Novel Cu(II), Co(II), Fe(II), and Ni(II) Hydrazone Metal Complexes as Potent Anticancer Agents: Spectroscopic, DFT, Molecular Docking, and MD Simulation Studies

Comprehensive analysis of Indacaterol and Theophylline molecules: insights from DFT, FTIR, Raman, UV, molecular docking, and ADMET studies

Hydrazide-hydrazones as novel antioxidants - in vitro, molecular docking and DFT studies

Contact Info

Product

Resources

About