Gradient vector field and properties of the experimental electrostatic potential: Application to ibuprofen drug molecule
The present study focuses on the electric field features and related physical properties which can be derived from the topology of the experimental electrostatic potential. These properties were retrieved from the electron density multipole refinement of high-resolution x-ray data collected on a rac...
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Veröffentlicht in: | The Journal of chemical physics 2002-04, Vol.116 (14), p.6196-6204 |
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creator | Bouhmaida, Nouzha Dutheil, Michael Ghermani, Nour Eddine Becker, Pierre |
description | The present study focuses on the electric field features and related physical properties which can be derived from the topology of the experimental electrostatic potential. These properties were retrieved from the electron density multipole refinement of high-resolution x-ray data collected on a racemic crystal of ibuprofen drug. The electric field lines are depicted around the molecule revealing gradient vector zero flux atomic basins and critical points (CP’s) having a different significance than that brought out by the topology of the electron density. This method emphasizes a partioning of the molecular system mainly governed by the nuclear–electron interaction. The concept of Slater’s nuclear screening is here explored from the inspection of the gradient field zero flux surface separating the atoms in the molecule. Moreover, empirical parameters like covalent or atomic bond radii are accurately estimated from CP–atom distances in the molecular heteroatomic bonds. The local minima of the electrostatic potential are searched around the ibuprofen molecule in order to locate the binding sites for further molecular interactions with biological targets or with excipients in pharmaceutical preparations. Ibuprofen dipole moment is also estimated by a method based upon the fit to the experimental electrostatic potential values generated around the molecule. |
doi_str_mv | 10.1063/1.1458243 |
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These properties were retrieved from the electron density multipole refinement of high-resolution x-ray data collected on a racemic crystal of ibuprofen drug. The electric field lines are depicted around the molecule revealing gradient vector zero flux atomic basins and critical points (CP’s) having a different significance than that brought out by the topology of the electron density. This method emphasizes a partioning of the molecular system mainly governed by the nuclear–electron interaction. The concept of Slater’s nuclear screening is here explored from the inspection of the gradient field zero flux surface separating the atoms in the molecule. Moreover, empirical parameters like covalent or atomic bond radii are accurately estimated from CP–atom distances in the molecular heteroatomic bonds. The local minima of the electrostatic potential are searched around the ibuprofen molecule in order to locate the binding sites for further molecular interactions with biological targets or with excipients in pharmaceutical preparations. 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The local minima of the electrostatic potential are searched around the ibuprofen molecule in order to locate the binding sites for further molecular interactions with biological targets or with excipients in pharmaceutical preparations. Ibuprofen dipole moment is also estimated by a method based upon the fit to the experimental electrostatic potential values generated around the molecule.</description><subject>Binding energy</subject><subject>Chemical bonds</subject><subject>Crystal structure</subject><subject>Drug products</subject><subject>Electric field effects</subject><subject>Electronic density of states</subject><subject>Electrostatics</subject><subject>Molecular dynamics</subject><subject>Molecular structure</subject><subject>X ray diffraction analysis</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2002</creationdate><recordtype>article</recordtype><recordid>eNotUMFKxDAUDKLgunrwD3ISPHRN0jRNvC2LrsKCFz2XNHnVSLapSSr690Z2Tw_mzQwzg9A1JStKRH1HV5Q3kvH6BC0okapqhSKnaEEIo5USRJyji5Q-CSG0ZXyBfrZRWwdjxt9gcoh4cOAt1qPFUwwTxOwg4TDg_AEYfgrg9oWtPQZfBDGkrLMzeAq5wE77e7yeJu9MQcOIc8Cun4vTACO2cX7H-1B0s4dLdDZon-DqeJfo7fHhdfNU7V62z5v1rjKskbkSom8Ub3XbE04aYLrV2jLRg-VWMGUbbuq2Ng1ILpXSTPbQ9pYzUh5KSFMv0c3Bt4T4miHlbu-SAe_1CGFOHaNcUlU3hXh7IJpSKkUYuql01fG3o6T737aj3XHb-g-Gem4Z</recordid><startdate>20020408</startdate><enddate>20020408</enddate><creator>Bouhmaida, Nouzha</creator><creator>Dutheil, Michael</creator><creator>Ghermani, Nour Eddine</creator><creator>Becker, Pierre</creator><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20020408</creationdate><title>Gradient vector field and properties of the experimental electrostatic potential: Application to ibuprofen drug molecule</title><author>Bouhmaida, Nouzha ; Dutheil, Michael ; Ghermani, Nour Eddine ; Becker, Pierre</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c258t-66b5947a7b0405e2a7aad26bed4d629d54c373c5e84899a28be7bd42054c968c3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2002</creationdate><topic>Binding energy</topic><topic>Chemical bonds</topic><topic>Crystal structure</topic><topic>Drug products</topic><topic>Electric field effects</topic><topic>Electronic density of states</topic><topic>Electrostatics</topic><topic>Molecular dynamics</topic><topic>Molecular structure</topic><topic>X ray diffraction analysis</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Bouhmaida, Nouzha</creatorcontrib><creatorcontrib>Dutheil, Michael</creatorcontrib><creatorcontrib>Ghermani, Nour Eddine</creatorcontrib><creatorcontrib>Becker, Pierre</creatorcontrib><collection>CrossRef</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Bouhmaida, Nouzha</au><au>Dutheil, Michael</au><au>Ghermani, Nour Eddine</au><au>Becker, Pierre</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Gradient vector field and properties of the experimental electrostatic potential: Application to ibuprofen drug molecule</atitle><jtitle>The Journal of chemical physics</jtitle><date>2002-04-08</date><risdate>2002</risdate><volume>116</volume><issue>14</issue><spage>6196</spage><epage>6204</epage><pages>6196-6204</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><abstract>The present study focuses on the electric field features and related physical properties which can be derived from the topology of the experimental electrostatic potential. These properties were retrieved from the electron density multipole refinement of high-resolution x-ray data collected on a racemic crystal of ibuprofen drug. The electric field lines are depicted around the molecule revealing gradient vector zero flux atomic basins and critical points (CP’s) having a different significance than that brought out by the topology of the electron density. This method emphasizes a partioning of the molecular system mainly governed by the nuclear–electron interaction. The concept of Slater’s nuclear screening is here explored from the inspection of the gradient field zero flux surface separating the atoms in the molecule. Moreover, empirical parameters like covalent or atomic bond radii are accurately estimated from CP–atom distances in the molecular heteroatomic bonds. The local minima of the electrostatic potential are searched around the ibuprofen molecule in order to locate the binding sites for further molecular interactions with biological targets or with excipients in pharmaceutical preparations. Ibuprofen dipole moment is also estimated by a method based upon the fit to the experimental electrostatic potential values generated around the molecule.</abstract><doi>10.1063/1.1458243</doi><tpages>9</tpages></addata></record> |
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source | AIP Journals Complete; AIP Digital Archive |
subjects | Binding energy Chemical bonds Crystal structure Drug products Electric field effects Electronic density of states Electrostatics Molecular dynamics Molecular structure X ray diffraction analysis |
title | Gradient vector field and properties of the experimental electrostatic potential: Application to ibuprofen drug molecule |
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