Adsorption of the drug bempedoic acid over different 2D/3D nanosurfaces and enhancement of Raman activity enabling ultrasensitive detection: First principle analysis

Bhattacharyya, Utsab; Pooventhiran, T.; Thomas, Renjith

doi:10.1016/j.saa.2021.119630

Cited by 13 publications

(3 citation statements)

References 73 publications

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“…Charges of C10, C12, C54 and C57 also show variations due to complex formation. This suggests that a metal cluster-based sensor for APT detection could be made using SERS [36][37][38].…”

Section: Resultsmentioning

confidence: 99%

Adsorption Behavior of an Adamantane Derivative on Metal Clusters – DFT Simulation Studies

Al‐Otaibi¹,

Mary²,

Mary³

2021

Preprint

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Investigation of the adsorption properties of 3-(adamantan-1-yl)-4-phenyl-1-[(4-phenylpiperazin-yl)methyl]-1H-1,2,4-triazole-5(4H)-thione (APT) with metal clusters (mC: Ag, Au and Cu) are reported using DFT method. APT is found to form stable cluster with transition metal clusters of copper, silver and gold. The drug-cluster complexation energy is slightly more for the gold nanocluster-drug complex. Dipole moment of the drug-gold cluster is found to be higher than that of the other systems. SERS studies demonstrate improved Raman signals for multiple wavenumbers of all APT-metal cluster complexes. Different spectroscopic, chemical and electronic properties are also investigated.

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“…Charges of C10, C12, C54 and C57 also show variations due to complex formation. This suggests that a metal cluster-based sensor for APT detection could be made using SERS [36][37][38].…”

Section: Resultsmentioning

confidence: 99%

Adsorption Behavior of an Adamantane Derivative on Metal Clusters – DFT Simulation Studies

Al‐Otaibi¹,

Mary²,

Mary³

2021

Preprint

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“…[52,53] The red and blue color indicated to n-localized and ndelocalized; the compound C1 red color sited at hydrogen atoms and blue color sited at carbon atoms. [54][55][56][57][58] Figure 5: ELF surface map of the compound C1…”

Section: Electron Localized Function (Elf)mentioning

confidence: 99%

Quantum mechanical studies of 5‐amino‐2‐(6‐(2‐hydroxyethyl)‐3‐oxononyl) cyclohex‐2‐enone isolated from a marine algae

Begum,

Rao,

Rao

et al. 2022

Vietnam Journal of Chemistry

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The compound C1 from marine algae was isolated and characterized by FTIR, FT‐Raman and UV‐Vis, with compared to experimental and simulated methods. The compound optimized with DFT method with the WB97XD and 6‐311 + G(2d,p) basis set level. The infrared and Raman spectrum were calculated with same basis set level; the simulated spectrum good agreement with experimental one. The HOMO‐LUMO and MEP also calculated with above mentioned same basis set level; this study is mainly predicted to the biological activity of the titled compound C1. The wave function studies like localized orbital locator, electron localized function, average localized ionization energy and non‐covalent interaction also studied for another theoretical evidence of the titled compound. The ADMET properties are also studied for in this compound for the support of Swiss ADMET online tool. Molecular docking study showed a high binding affinity of ‐7.9 kcal/mol to act as a 5‐hydroxytryptamine release stimulant.

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“…Figure 3 depicts the SERS spectra of triclabendazole, helicene and the complex. [29] Figure 1: Optimised geometry of triclobendazole(B3LYP/aug-cc-pVDZ)…”

Section: Adsorption Of Triclabendazole Over the Surface Of Helicene And Sersmentioning

confidence: 99%

Structural aspects, reactivity analysis, wavefunction based properties, cluster formation with helicene and subsequent detection from surface enhancement in Raman spectra of triclabendazole studies using first principle simulations

Pooventhiran,

Thomas,

Bhattacharyya

et al. 2021

Vietnam Journal of Chemistry

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This manuscript aims to study the structure and the other physical and chemical properties of triclabendazole, which is used to treat liver flukes, with the help of electronic structure methods. With the help of density functional theory, the ground state geometry of the triclabendazole molecule was optimized using B3LYP functional along with aug‐cc‐pVDZ basis set. The reactivity descriptors were discussed in detail to evaluate the biological potential of the compound. The molecule was found to show excellent nonlinear optical properties when compared to standard molecules like urea and p‐nitroacetanilide. Wavefunction dependent properties like ALIE, LOL, LIE etc. studies provided a lot of information regarding the electronic properties that are ample for predicting the bioactivity of the same molecule. The molecule gets adsorbed over the surface of the helicene nanocluster with slightly negative adsorption energy and shows an effective SERS mechanism.

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Adsorption of the drug bempedoic acid over different 2D/3D nanosurfaces and enhancement of Raman activity enabling ultrasensitive detection: First principle analysis

Cited by 13 publications

References 73 publications

Adsorption Behavior of an Adamantane Derivative on Metal Clusters – DFT Simulation Studies

Adsorption Behavior of an Adamantane Derivative on Metal Clusters – DFT Simulation Studies

Quantum mechanical studies of 5‐amino‐2‐(6‐(2‐hydroxyethyl)‐3‐oxononyl) cyclohex‐2‐enone isolated from a marine algae

Structural aspects, reactivity analysis, wavefunction based properties, cluster formation with helicene and subsequent detection from surface enhancement in Raman spectra of triclabendazole studies using first principle simulations

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