Electrostatic potential and electric field mapping of some sweeteners of the suosan series: A search for the structure–activity relationship

Chidangil, Santhosh; Mishra, P. C.

doi:10.1002/qua.560510510

Cited by 8 publications

(1 citation statement)

References 23 publications

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“…Measurement of spin density MEP is a very useful approach for exploring the reactivity and structure-activity relationships of compounds [45][46][47]. A previous study used the MEP to characterize the antioxidant activity of catechin derivatives [48].…”

Section: Mepsmentioning

confidence: 99%

Structure–antioxidant activity relationships of dendrocandin analogues determined using density functional theory

Zhang

Qiao

et al. 2022

Struct Chem

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Quantum-chemical calculations based on the density functional theory (DFT) at the B3LYP/6-311 + + G(2d,2p)//B3LYP/6-31G(d,p) level were employed to study the relationship between the antioxidant properties and chemical structures of six dendrocandin (DDCD) analogues in the gas phase and two solvents (methanol and water). The hydrogen atom transfer (HAT), electron-transfer-proton-transfer (ET-PT), and sequential proton-loss-electron-transfer (SPLET) mechanisms are explored. The highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), reactivity indices (η, μ, ω, ω + , and ω -), and molecular electrostatic potentials (MEPs) were also evaluated. The results suggest that the D ring plays an important role in mediating the antioxidant activity of DDCDs. For all the studied compounds, indicating that HAT was identified as the most favorable mechanism, whereas the SPLET mechanism was the most thermodynamically favorable pathway in polar solvents. The results of our study should aid in the development of new or modified antioxidant compounds.

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Section: Mepsmentioning

confidence: 99%

Structure–antioxidant activity relationships of dendrocandin analogues determined using density functional theory

Zhang

Qiao

et al. 2022

Struct Chem

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An optimized approach to compute hybridization displacement charge and a study of its effects on electrostatic potentials of some biologically important molecules

Mohan

Kumar

Mishra

1996

Int. J. Quantum Chem.

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mElectrostatic potential maps of certain biologically important molecules (guanine, adenine, cytosine, thymine, and two conformers of glycine) were studied employing a "hybridization displacement charge (HDC)" correction to Lowdin charge distributions and using the conventional Mulliken charge distributions of the molecules. In these calculations, the magnitude of each of the point charges was distributed in 3-dimension in a spherically symmetric manner. The method of computing HDC using MNDO wave functions was optimized by introducing two adjustable parameters. It has been clearly demonstrated that HDC-corrected Lowdin charge distributions of the molecules mentioned above are able to reproduce most of the important features of their ab initio MEP maps, while the conventional Mulliken charge distributions fail in many respects. Thus, HDC-corrected Lowdin charge distributions are shown to be quite reliable for the study of molecular electrostatic properties, particularly for molecules with more than one competing electrophilic site. 0 1996 John Wiley & Sons, Inc.properties and function. Some examples of this type are drug-receptor interaction, substrateenzyme interaction, antigen-antibody interaction, and harmone-receptor interaction [ 1-61. Moleculectrostatic interactions of molecules, e.g., hylar electrostatic potentials (MEP) and electric fields (MEF) have been found to be quite useful for studying such problems and for obtaining structure-activity relationships (SARs) [7-lo]. It is

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Mapping of molecular electric potentials and fields

Mishra¹,

Kumar²

1995

Topics in Current Chemistry

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Electrostatic potential and electric field mapping of some sweeteners of the suosan series: A search for the structure–activity relationship

Cited by 8 publications

References 23 publications

Structure–antioxidant activity relationships of dendrocandin analogues determined using density functional theory

Structure–antioxidant activity relationships of dendrocandin analogues determined using density functional theory

An optimized approach to compute hybridization displacement charge and a study of its effects on electrostatic potentials of some biologically important molecules

Mapping of molecular electric potentials and fields

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