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The Process of Drug Forming NO and the Research of Structure-Activity Relationship

Author: LiXiaoHong
Tutor: ChengXinLu
School: Sichuan University
Course: Atomic and Molecular Physics
Keywords: molecular mechanics ab into semi-empirical biologic activity charge transfer
CLC: R914
Type: Master's thesis
Year: 2001
Downloads: 69
Quote: 0
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Abstract


The Process of Drug Forming NO and the Research ofStructure-Activity RelationshipSpecialty: Atomic and Molecular PhysicsPostgraduate: Li XiaohongTutor:Cheng XinluThe paper mainly researches the process that NO is formed by Phenformin~ Metformin~ Minoxidib Mexiletine~ Amidinomycin~ Guanethidine in Human body, it also computes the structural properties of concerned middle products in every reactive process using semi-empirical method, we discussed the possibility of these reactions through analyzing the properties of these middle products. We validated the energy using ab into and found that the relative error of the energy computed by two methods is less than 5%, which proves the reliability of the computational results, the reactive process of Cloftbrate hydrolyzing to Clofibric acid that is approved by experiment but not by theory is studied by ab into and AMlmethod in MOPAC 6.0. Structure activity relationships of Sulfonamides Antibacterial Hypnotic are studied, it is found that their dipole moments have definite relationship with their biologic activities, that is their biologic activities increase with the increase of dipole moment for drugs which have even electrons, so the potential drugs can be selected by comparing their dipole moment in principle, we can change the biologic activity of drugs by increasing or decreasing the dipole moment through reasonable chemical substituent.The basic method researching molecular structure of drugs is discussed through above study, this is a basis to research every properties of drugs in-depth from the molecular level, the structure-activity relationship research of drugs provides a method to design new drug which is potent and strong activity.

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