Molecular Mechanics and Molecular Dynamic Calculation, Synthesis and Antibacterial Activities of Pyrazolin-β-diketone Ligands

Chem. J. Chinese Universities ›› 2002, Vol. 23 ›› Issue (2): 226.

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Molecular Mechanics and Molecular Dynamic Calculation, Synthesis and Antibacterial Activities of Pyrazolin-β-diketone Ligands

WANG Jin-Ling¹, YANG Yun¹, ZHANG Shu-Ming¹, LI Jian-Tong¹, MIAO Fang-Ming¹, ZHAO Jun²

1. Colledge of Chemical and Life, Tianjin Normal University, Tianjin 300074, China;
2. Traditional Chinese Medicine Department, College of Tianjin Chinese Medicine, Tianjin 300193, China

Received:2000-11-04 Online:2002-02-24 Published:2002-02-24

Abstract

Abstract: Molecular mechanics calculation and molecular dynamic study of two pyrazolin-β-diketone ligands were carried out by using systematic search and simulated kinetics programs. 1-Phenyl-3-methyl-4-(4-chlorobenzoyl)-pyrazolin -5-one(compound-A) and 1-phenyl-3-methyl-4-(4-nitrobenzoyl)-pyrazolin-5-one(compound-B) were synthesized. Antibacterial activities were also determined by using paper disc method. Guassian 94program was used to perform quantum chemistry ab initio calculation, the result of which coincides essentially with the antibacterial activities.

Key words: Pyrazolin-β-diketone, Molecular mechanics and molecular dynamic, Antibacterial Activities, Quantum chemistry calculation

CLC Number:

O626

TrendMD:

WANG Jin-Ling, YANG Yun, ZHANG Shu-Ming, LI Jian-Tong, MIAO Fang-Ming, ZHAO Jun. Molecular Mechanics and Molecular Dynamic Calculation, Synthesis and Antibacterial Activities of Pyrazolin-β-diketone Ligands[J]. Chem. J. Chinese Universities, 2002, 23(2): 226.

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Molecular Mechanics and Molecular Dynamic Calculation, Synthesis and Antibacterial Activities of Pyrazolin-β-diketone Ligands

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