Theoretical study on the structure and reactive sites of non-steroidal anti-inflammatory drugs

Okulik, Nora Beatriz; Jubert, Alicia H.

doi:10.1016/j.theochem.2004.04.069

Cited by 98 publications

(70 citation statements)

References 24 publications

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“…The molecular electrostatic potential (MEP) is related to the electron density and is a very useful descriptor for determining sites for electrophilic attack and nucleophilic reactions as well as hydrogen-bonding interactions (Scrocco & Tomasi, 1978;Okulik & Jubert, 2005). To predict reactive sites for electrophilic and nucleophilic attack for ZnO.CdO was calculated at B3LYP/LANL2DZ method.…”

Section: Mep Analysismentioning

confidence: 99%

Theoretical investigations of ZnO/CdO material â€“ A DFT approach

Jawaher

Indirajith

Krishnan³

et al. 2018

IJAC

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The theoretical investigations of ZnO/CdO material were carried out by using ab initio calculations. The bond parameters such as bond lengths, bond angles and dihedral angles were calculated at DFT/B3LYP/LANL2DZ level of theory. The NLO property of the title molecule was calculated using a first order hyperpolarizability calculation. NBO study reveals that the hyperconjucative interactions between the material. Homo-Lumo analysis the charge transfer occurs within the molecule. MEP surface predicts the reactive sites of the present molecule. In addition of Mulliken atomic charges and thermodynamic parameters were also plotted and calculated.

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Section: Mep Analysismentioning

confidence: 99%

Theoretical investigations of ZnO/CdO material â€“ A DFT approach

Jawaher

Indirajith

Krishnan³

et al. 2018

IJAC

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“…The MEP is related to the electronic density and is a very useful descriptor for determining the sites for electrophilic and nucleophilic reactions as well as hydrogen bonding interactions [6]. The electrostatic potential V(r) is also well suited for analyzing processes based on the "recognition" of one molecule by another, as in drugreceptor, and enzyme-substrate interactions, because it is through their potentials that the two species first "see" each other [7,8].…”

Section: Molecular Electrostatic Potential (Mep)mentioning

confidence: 99%

Theoretical investigation of series of diazaï¬‚uorene-functionalized TTFs by using density functional method

2017

IJAERS

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“…Molecular electrostatic potential is an eminent technique to demonstrate the structure and activity relationship (Okulik 2005). The possible regions for the electrophilic and nucleophilic invasion of molecular systems are evaluated from the MEP surfaces.…”

Section: Molecular Electrostatic Potential (Mep) Analysismentioning

confidence: 99%

Molecular structure, spectroscopic (UV-vis, FT-IR and FT- Raman), conformational aspects of 3t-pentyl-2r,6c-di(naphthalen-1-yl) piperidin-4-one oxime: a comprehensive experimental and DFT study

Anandhy¹,

Doss

Amala³

et al. 2017

IJAC

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The molecular structure and conformational aspects of 3t-pentyl-2r,6c-di(naphthalen-1-yl)piperidin-4-one oxime (3-PDNPO) were studied by using B3LYP level with 6-31G(d,p) p basis set. The optimized geometrical parameters are in agreement with analogue available single XRD data. The optimized parameters showed that the piperidin-4-one ring adopts chair conformation.The FT-IR and FT-Raman spectra were recorded within the region 4000-400 cm -1 and 4000-10 cm -1 , respectively. It was found by experimental wavenumbers and DFT wavenumbers were in good agreement. Electronic properties are investigated using TD-DFT/B3LYP method using 6-31G (d,p) basis set and compared with experimental UV-visible spectra. Additionally, the ΔE gap investigated three phases follows the order of CHCl3 > gas > Methanol. The favourite sites for substitution reactions were evaluated by Mulliken and MEP analyses. From NLO analysis, it is found that the hyperpolarizability values are two times greater than the urea.Our proposed simulation procedure offers an alternative compound with which we can evaluate or design the best candidate NLO material.

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Theoretical study on the structure and reactive sites of non-steroidal anti-inflammatory drugs

Cited by 98 publications

References 24 publications

Theoretical investigations of ZnO/CdO material â€“ A DFT approach

Theoretical investigations of ZnO/CdO material â€“ A DFT approach

Theoretical investigation of series of diazaï¬‚uorene-functionalized TTFs by using density functional method

Molecular structure, spectroscopic (UV-vis, FT-IR and FT- Raman), conformational aspects of 3t-pentyl-2r,6c-di(naphthalen-1-yl) piperidin-4-one oxime: a comprehensive experimental and DFT study

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