Structural aspects, conformational preference and other physico-chemical properties of Artesunate and the formation of self-assembly with graphene quantum dots: A first principle analysis and surface enhancement of Raman activity investigation

Pooventhiran, T.; Al‐Zaqri, Nabil; Alsalme, Ali; Bhattacharyya, Utsab; Thomas, Renjith

doi:10.1016/j.molliq.2020.114810

Cited by 41 publications

(10 citation statements)

References 69 publications

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“…The colour greenish‐yellow from 0.07 to 0.08 on carbons in pyridine having moderate entropy values shows these sites undergo reasonable uncertainty in nature. [ 26 ]…”

Section: Resultsmentioning

confidence: 99%

Structural analysis and chemical descriptors analysis of 4‐aminopyridine adsorbed on M₄ (M = Co, Ni, Cu) clusters: A DFT study

Pahuja,

Jeyakumar,

Paularokiadoss

2022

Vietnam Journal of Chemistry

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The geometrical properties of 4‐Aminopyridine and the transition metal clusters M4 (M = Co, Ni and Cu) adsorbed 4‐Aminopyridine were examined using DFT/B3LYP/6‐31G*/LANL2DZ. The reactivity descriptors were thoroughly examined to determine which cluster had the best biological potential for adsorption. This molecule's bioactivity may be predicted using wavefunction‐dependent qualities such as the ones found in research such as the ones conducted using algorithms such as ALIEE, LOLE, LIE, ELF, RDG, and the NCI. The molecule has relevant adsorption energy on the surface of the metal clusters M4 (M = Co, Ni, and Cu).

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“…The colour greenish‐yellow from 0.07 to 0.08 on carbons in pyridine having moderate entropy values shows these sites undergo reasonable uncertainty in nature. [ 26 ]…”

Section: Resultsmentioning

confidence: 99%

Structural analysis and chemical descriptors analysis of 4‐aminopyridine adsorbed on M₄ (M = Co, Ni, Cu) clusters: A DFT study

Pahuja,

Jeyakumar,

Paularokiadoss

2022

Vietnam Journal of Chemistry

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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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“…Artesunate and its derivatives are another categories of compounds that are reported to have inhibitory action against parasitic organisms through the formation of dihydroart emisinine via metabolic pathways. Pooventhiran et al conducted a computational investigation and observed that the compound forms stable self-assemblies with surface-functionalized graphene quantum dots [ 57 ]. This complex can be used to detect the presence of the molecule using analytical methods.…”

Section: Role Of Nanotechnology In the Management Of Viral Diseasesmentioning

confidence: 99%

Role of nanotechnology in facing SARS-CoV-2 pandemic: Solving crux of the matter with a hopeful arrow in the quiver

Sivasankarapillai¹,

Madaswamy²,

Dhanusuraman³

2021

Sensors International

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Structural aspects, conformational preference and other physico-chemical properties of Artesunate and the formation of self-assembly with graphene quantum dots: A first principle analysis and surface enhancement of Raman activity investigation

Cited by 41 publications

References 69 publications

Structural analysis and chemical descriptors analysis of 4‐aminopyridine adsorbed on M₄ (M = Co, Ni, Cu) clusters: A DFT study

Structural analysis and chemical descriptors analysis of 4‐aminopyridine adsorbed on M₄ (M = Co, Ni, Cu) clusters: A DFT study

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

Role of nanotechnology in facing SARS-CoV-2 pandemic: Solving crux of the matter with a hopeful arrow in the quiver

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Structural aspects, conformational preference and other physico-chemical properties of Artesunate and the formation of self-assembly with graphene quantum dots: A first principle analysis and surface enhancement of Raman activity investigation

Cited by 41 publications

References 69 publications

Structural analysis and chemical descriptors analysis of 4‐aminopyridine adsorbed on M4 (M = Co, Ni, Cu) clusters: A DFT study

Structural analysis and chemical descriptors analysis of 4‐aminopyridine adsorbed on M4 (M = Co, Ni, Cu) clusters: A DFT study

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

Role of nanotechnology in facing SARS-CoV-2 pandemic: Solving crux of the matter with a hopeful arrow in the quiver

Contact Info

Product

Resources

About

Structural analysis and chemical descriptors analysis of 4‐aminopyridine adsorbed on M₄ (M = Co, Ni, Cu) clusters: A DFT study

Structural analysis and chemical descriptors analysis of 4‐aminopyridine adsorbed on M₄ (M = Co, Ni, Cu) clusters: A DFT study