A Molecular Design Method for Novel Functional Complexes
A molecular design and complex technology, applied in molecular design, pharmaceutical formulations, drug combinations, etc., can solve the problems of large liver and kidney toxicity, poor efficacy, limited types of prescription drugs, etc. Effect
Active Publication Date: 2020-07-03
ZHEJIANG FORESTRY UNIVERSITY
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Problems solved by technology
[0009] The currently marketed drugs for the treatment of gout and hyperuricemia mainly have the following defects: 1. The categories of prescription drugs that have been marketed are limited; High liver and kidney toxicity and side effects have become the bottleneck of its clinical application; 3. In recent years, there have been few reports on the research and development of related new drugs, and the speed of new drug research and development is far behind the growth rate of patients with gout and hyperuricemia
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[0032] The present invention will be further explained below in conjunction with specific embodiments.
[0033] Examples, see Figure 1-4 , the molecular design method of a kind of novel functional complex that the present invention proposes, comprises the following steps:
[0034] S1. Design copper and zinc complexes: select apigenin as the functional ligand, then coordinate the ligand with copper sulfate to obtain the target complexes, and prepare a series of complexes according to the above ideas;
[0035] S2. The complex prepared in step S1 is theoretically calculated to simulate the binding ability of the complex and the target xanthine oxidase, so as to evaluate the pros and cons of the combination of the two, predict the binding affinity of the drug molecule and the receptor, and use this method Directly delete complexes that cannot bind or bind poorly, and screen out two complexes that are suitable for the next step of experimental research;
[0036] S3. Drug synthes...
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The invention discloses a molecular design method for a novel functional complex. The method comprises the following steps of S1, designing and synthesizing multiple ligands and corresponding complexes, and by taking xanthine oxidase as an action target, obtaining target complexes; S2, performing primary screening on the target complexes, and performing structural modification and improvement on organic ligand parts of the designed complexes to obtain optimized complexes; S3, synthesizing copper and zinc complexes and performing representation; S4, performing in-vitro enzyme inhibition research of the complexes; and S5, performing gout and hyperuricemia modeling on a mouse, and performing xanthine oxidase inhibition research of the complexes in vivo by utilizing the model mouse. Accordingto the molecular design method provided by the invention, the reasonable novel complex structure is obtained by utilizing computer aided design in combination with active ingredients of natural crudedrugs by depending on a uric acid-lowering function of heavy metals; and according to an experimental result, novel complex drugs with remarkable drug effects and low toxic and side effects are screened out.
Description
technical field [0001] The invention relates to the technical field of drug synthesis, in particular to a molecular design method of a novel functional complex, specifically a molecular design method of a novel functional complex for treating gout and hyperuricemia sepsis. Background technique [0002] Gout is a disease in which monosodium urate crystals accumulate and precipitate in the joints and subcutaneous tissue due to the increase of serum uric acid due to the deficiency of purine metabolic enzymes in the human body and / or the decrease of uric acid excretion. The metabolic pathway of uric acid is the process in which endogenous cell metabolism decomposes nuclei and other purine compounds and purines in exogenous food are finally converted into uric acid through hypoxanthine and xanthine under the catalysis of xanthine oxidase in the body . When the enzyme activity is normal, this metabolic process can maintain the normal uric acid level in the human body, and when th...
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IPC IPC(8): G16C20/50A61K31/555A61P19/06
Inventor 郇伟伟李洁王俊龙
Owner ZHEJIANG FORESTRY UNIVERSITY