Virtual screening method for micromolecular reversible inhibitor of alkaline metalloproteinase from flavobacterium YS-80-122

A basic metal and virtual screening technology, which is applied in special data processing applications, instruments, electrical digital data processing, etc., can solve difficult problems in the research field, and achieve the effect of fast screening methods, high reliability, and good pertinence
CN103646191AInactive Publication Date: 2014-03-19YELLOW SEA FISHERIES RES INST CHINESE ACAD OF FISHERIES SCI
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Patent Information

Authority / Receiving Office
CN · China
Patent Type
Applications(China)
Current Assignee / Owner
YELLOW SEA FISHERIES RES INST CHINESE ACAD OF FISHERIES SCI
Publication Date
2014-03-19
Estimated Expiration
Not applicable · inactive patent

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Abstract

The invention relates to a virtual screening method for a micromolecular reversible inhibitor of an alkaline metalloproteinase from flavobacterium YS-80-122 and belongs to the field of marine biotechnologies. The virtual screening method comprises the following steps: determining the type of the micromolecular reversible inhibitor according to the known structural data of the alkaline metalloproteinase from the flavobacterium YS-80-122; measuring the inhibition constant of the micromolecular reversible inhibitor of the type to the alkaline metalloproteinase from the flavobacterium YS-80-122, and determining compounds composing a training set; conducting molecular docking on the compounds of the training set and the alkaline metalloproteinase from the flavobacterium YS-80-122; acquiring the theoretical binding free energy and the theoretical reversible inhibition constant of the compounds of the training set and the alkaline metalloproteinase from the flavobacterium YS-80-122; in combination with the measured data, making a screening rule and establishing a screen model; conducting virtual screening. The virtual screening method is high in screening speed, can quickly reduce the quantity of candidate molecules, and reduce waste of time and test materials.
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Description

technical field

[0001] The invention belongs to the technical field of marine biology, and in particular relates to a virtual screening method for small-molecule reversible inhibitors, in particular to a virtual screening method for small-molecule reversible inhibitors with Flavobacterium YS-80-122 alkaline metalloprotease as a binding target. Background technique

[0002] Enzymes are characterized by less dosage, high catalytic efficiency and strong specificity. After more than half a century of rapid development, the enzyme preparation industry has now formed a dynamic high-tech industry, which is widely used in food, textile, washing, papermaking, feed and bio-energy industries. At present, liquid enzyme preparation technology saves about 30% to 50% of water and more than 50% of energy in the manufacturing process of similar products, which is more in line with the development needs of low-carbon economy; there is no doubt that high-activity, high-purity, liquid enzymes w...

Claims

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