Quantum chemical computations, fluorescence spectral features and molecular docking of two biologically active heterocyclic class of compounds

Melavanki, Raveendra; Sharma, Kavita; Muttannavar, V. T.; Kusanur, Raviraj; Katagi, Kariyappa S.; Patra, Swarna M.; Umapathy, Siva; Sadasivuni, Kishor Kumar; Shelar, Vikas M.; Singh, Dalip; Patil, N. R.; Koppal, Varsha V.

doi:10.1016/j.jphotochem.2020.112956

Cited by 10 publications

(1 citation statement)

References 53 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The thin films that were prepared using the spin coating technique are often affected by the solvent used. Even if the solvent used has evaporated, both the temperature and chemical properties of the solvent used will always exert an influence on the spin coated thin films [12][13][14][15][16][17] The fingerprint region is from 600 to 1400 𝑐𝑚 −1 and the functional group region is from 1400 to 4000 𝑐𝑚 −1 .…”

Section: Fourier Transform Infrared [Ftir] Resultsmentioning

confidence: 99%

Characterization and evaluation of thin films of a polymer reinforced with nanoparticles using the spin coating technique

Melavanki¹,

Siddaraju²,

Shyam³

et al. 2022

MSEIJ

Self Cite

View full text Add to dashboard Cite

Thin films of the polymer, polyvinylpyloridate, reinforced with zinc-nickel ferrite nanoparticles (Zn0.5Ni0.5Fe2O4) and prepared using the technique of spin coating is the central theme of presentation and discussion in this research paper. The zinc-nickel ferrite nanoparticles were used to reinforce a thin film of the chosen polymer and for varying concentrations. The prepared thin films were transparent and consequently studied for the purpose of selection and use in applications specific to the domain of photonics. Optical characterization of samples of the as-synthesized thin films was done using different spectroscopy techniques. Optical density of the as-prepared thin films was obtained using a ultra-violet (UV) spectrophotometer. The reinforcing effect was observed from the emission spectra that was obtained using the fluorescence spectrophotometer. Also, Fourier transform infrared spectroscopy (FTIR) of the reinforced thin films of the chosen polymer was obtained and compared with the unreinforced pure polymer and did reveal an observable change in both the peak value and intensity of the peak. X-ray diffraction (XRD) analysis revealed a noticeable difference in both intensity and crystallization of the thin films of the reinforced polymer. Scanning electron microscopy observations revealed a morphological change of the thin films. Roughness of the sample surface was studied with the help of images obtained from an atomic force microscope (AFM). The present research study technique of spin coating was done properly and successfully. With a gradual increase in the number of reinforcing nanoparticles in the polymer matrix we did observe an increase in Optical Density using UV-Visible spectroscopy. An increase in the Optical Density is beneficial for attaining an improvement in anti-reflection response. This study helped establish the effect of nanoparticle reinforcements on optical properties while concurrently establishing the need for selection and use of thin films for applications in the field of photonics.

show abstract

Section: Fourier Transform Infrared [Ftir] Resultsmentioning

confidence: 99%

Characterization and evaluation of thin films of a polymer reinforced with nanoparticles using the spin coating technique

Melavanki¹,

Siddaraju²,

Shyam³

et al. 2022

MSEIJ

Self Cite

View full text Add to dashboard Cite

show abstract

Interaction between Halogenated Phenols and Thyroxine‐Binding Protein: A Multispectral and Computational Approach

Liang,

Chen,

Huang

et al. 2024

ChemistrySelect

View full text Add to dashboard Cite

The aim of this study was to understand the interaction between transthyretin (TTR) and halogenated phenols (HPs) including 2,4‐dichlorophenol (DCP), 2,4,6‐trichlorophenol (TCP), pentachlorophenol (PCP), 2‐bromophenol (2‐BP), 2,4‐dibromophenol (DBP) and 2,4,6‐tribromophenol (TBP). Computer simulation and multi‐spectroscopy techniques were used to investigate the interaction. The fluorescence of TTR was found to be quenched through static quenching and non‐radiative energy transfer by HPs, suggesting that the binding process between HPs and TTR was primarily influenced by van der Waals forces and hydrogen bonds. ANS substitution experiments indicated that HPs interacted with TTR at the T4 binding site. Three‐dimensional fluorescence spectra and Fourier transform infrared spectroscopy were used to investigate the conformational and microenvironmental changes of TTR resulting from the interactions with HPs. Additionally, molecular docking and reduced density gradient analysis were used to identify the specific residues and binding forces involved in the interaction between HPs and TTR binding sites. The findings were subsequently validated through quantum chemical analysis. This research integrates state‐of‐the‐art multispectral analytical methodologies with sophisticated computational modeling to introduce an innovative approach for dissecting the interactions between halogenated phenols (HPs) and transthyretin (TTR). This methodology offers a novel avenue for investigating the molecular interplay between HPs and TTR, thereby providing critical insights that are instrumental in assessing the latent toxicity of these compounds.

show abstract

Exploration of spectroscopic, computational, fluorescence turn-off mechanism, molecular docking and in silico studies of pyridine derivative

Melavanki

Kusanur²,

Sharma

et al. 2023

Photochem Photobiol Sci

View full text Add to dashboard Cite

Quantum chemical computations, fluorescence spectral features and molecular docking of two biologically active heterocyclic class of compounds

Cited by 10 publications

References 53 publications

Characterization and evaluation of thin films of a polymer reinforced with nanoparticles using the spin coating technique

Characterization and evaluation of thin films of a polymer reinforced with nanoparticles using the spin coating technique

Interaction between Halogenated Phenols and Thyroxine‐Binding Protein: A Multispectral and Computational Approach

Exploration of spectroscopic, computational, fluorescence turn-off mechanism, molecular docking and in silico studies of pyridine derivative

Contact Info

Product

Resources

About