Using Molecular Graphics,Molecular Mechanics,Quantum Chemistry and Electrostatic Potential Methods to Study Structure-Property Relationship on Pesticides(Ⅷ)──Studies on the Affection of Surface Area and Conformation Difference of Sulfonylurea Molecule

Chem. J. Chinese Universities ›› 1996, Vol. 17 ›› Issue (12): 1874.

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Using Molecular Graphics,Molecular Mechanics,Quantum Chemistry and Electrostatic Potential Methods to Study Structure-Property Relationship on Pesticides(Ⅷ)──Studies on the Affection of Surface Area and Conformation Difference of Sulfonylurea Molecule

WANG Xia¹, SUN Ying¹, YUAN Man-Xue¹, LAI Cheng-Ming¹, LI Zheng-Ming²

1. Department of Chemistry, Nankai University, National Key Laboratory of Elemento-Organic Chemistry, Tianjin, 300071;
2. Elemento-Organic Chemistry Institute, Nankai Unversity, Tianjin

Received:1995-12-19 Online:1996-12-24 Published:1996-12-24

Abstract

Abstract: In order to study the factors further which affect the SARof sulfonylurea molecules,we inspect mainly the characteristic structure factors of the whole molecule such as surface area and conformation difference.The research objects are 23 newly synthesized sulfonylurea molecules whose PI₅₀ values are from 7.5751 to 3.0752.We apply multiply regression in this paper.The result shows that the AREA value,which reflects the surface area,and the d₁,d₂ and d values,which reflect the conformation difference,influence remarkably the activity of this series of sulfonylurea molecules.

Key words: Sulfonylurea molecule, Conformation difference, Surface Area, SAR

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WANG Xia, SUN Ying, YUAN Man-Xue, LAI Cheng-Ming, LI Zheng-Ming. Using Molecular Graphics,Molecular Mechanics,Quantum Chemistry and Electrostatic Potential Methods to Study Structure-Property Relationship on Pesticides(Ⅷ)──Studies on the Affection of Surface Area and Conformation Difference of Sulfonylurea Molecule[J]. Chem. J. Chinese Universities, 1996, 17(12): 1874.

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Using Molecular Graphics,Molecular Mechanics,Quantum Chemistry and Electrostatic Potential Methods to Study Structure-Property Relationship on Pesticides(Ⅷ)──Studies on the Affection of Surface Area and Conformation Difference of Sulfonylurea Molecule

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