# US 2014/0194392 A1 · Drug screening method

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- Number: US 2014/0194392 A1
- Document ID: US20140194392A1
- Status: Published application
- Kind: A1
- Application number: 13/872,456
- Filed: 2013-04-29
- Published: 2014-07-10
- Earliest claimed: 2013-01-09
- Assignees: National Chiao Tung University
- Applicants: National Chiao Tung University
- Inventors: Jinn-Moon Yang; Kai-Cheng Hsu
- Web page: https://patentgrep.com/patent/US20140194392A1

## CPC

- A61K 31/662: Phosphorus acids or esters thereof having P—C bonds, e.g. foscarnet, trichlorfon
- A61K 31/255: of sulfoxy acids or sulfur analogues thereof
- A61P 31/12: Antivirals
- G01N 33/6803: {General methods of protein analysis not limited to specific proteins or families of proteins}
- G01N 2333/924: acting on glycosyl compounds (3.2)
- G01N 2500/04: Screening involving studying the effect of compounds C directly on molecule A (e.g. C are potential ligands for a receptor A, or potential substrates for an enzyme A)
- A61K: PREPARATIONS FOR MEDICAL, DENTAL OR TOILETRY PURPOSES (devices or methods specially adapted for bringing pharmaceutical products into particular physical or administering forms A61J3/00; chemical aspects of, or use of materials for deodorisation of air, for disinfection or sterilisation, or for bandages, dressings, absorbent pads or surgical articles A61L; soap compositions C11D)
- A61P: SPECIFIC THERAPEUTIC ACTIVITY OF CHEMICAL COMPOUNDS OR MEDICINAL PREPARATIONS
- G01N: INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES (measuring or testing apparatus or processes other than immunoassay, involving enzymes or microorganisms C12M, C12Q)

## Abstract

A drug screening method is disclosed. The drug screening method includes steps of screening a compound library to obtain a first group of compounds capable of binding to a wild type target; screening the first group of compounds to obtain a second group of compounds capable of binding to a mutant site of a mutant target; analyzing characteristics of binding sites of the wild type target and the mutant type target to obtain physico-chemical properties of the binding sites; identifying a candidate from the second group of compounds according to the physico-chemical properties of the binding site; and performing a bio-assay on inhibitory activity of the candidate.

## Claims

### Claim 1

A drug screening method, comprising steps of:
screening a compound library to obtain a first group of compounds capable of binding to a wild type target;
screening the first group of compounds to obtain a second group of compounds capable of binding to a mutant site of a mutant target;
analyzing characteristics of binding sites of the wild type target and the mutant type target to obtain physico-chemical properties of the binding sites;
identifying a candidate from the second group of compounds according to the physico-chemical properties of the binding site; and
performing a bio-assay on inhibitory activity of the candidate.

### Claim 2 (depends on 1)

The drug screening method of claim 1, wherein the first group of compounds are screened out from the compound library by a molecular docking tool, and the second group of compound are screened out from the first group of compounds by the molecular docking tool.

### Claim 3 (depends on 2)

The drug screening method of claim 2, wherein the molecular docking tool is GEMDOCK.

### Claim 4 (depends on 1)

The drug screening method of claim 1, wherein the physico-chemical properties comprise an interaction between the second group of compounds and the binding sites.

### Claim 5 (depends on 1)

The drug screening method of claim 1, wherein the candidate are capable of binding to the wild type target and mutant type target.

### Claim 6 (depends on 1)

The drug screening method of claim 1, wherein the candidate is capable of interacting with the mutant site of the mutant type target.

### Claim 7 (depends on 1)

The drug screening method of claim 1, wherein the candidate has an inhibitory potential on the wild type target and the mutant type target.

### Claim 8 (depends on 1)

The drug screening method of claim 1, wherein physico-chemical properties of the candidate are complementary to the physico-chemical properties of the binding sites.

### Claim 9 (depends on 1)

The drug screening method of claim 1, wherein the characteristics of binding sites of the wild type target and the mutant type target are demonstrated by a site-moiety map.

### Claim 10 (depends on 2)

The drug screening method of claim 2, wherein docking models of the second group of compounds and the binding sites are used for analyzing the characteristics of the binding sites and establishing the site moiety map.

### Claim 11 (depends on 1)

The drug screening method of claim 1, wherein the wild type target and the mutant type target are enzymes.

### Claim 12 (depends on 1)

The drug screening method of claim 1, wherein the mutant type target is from a subject having a drug resistance.

### Claim 13 (depends on 1)

The drug screening method of claim 1, wherein the wild type target and the mutant target are neuraminidases.

### Claim 14 (depends on 13)

The drug screening method of claim 13, wherein the candidate is a potential inhibitor of neuraminidase.

### Claim 15 (depends on 13)

The drug screening method of claim 13, wherein the candidate is used for treating diseases or disorders associated with neuraminidases.

### Claim 16 (depends on 15)

The drug screening method of claim 15, wherein the candidate is used for treating influenza.

### Claim 17

A method of inhibiting neuraminidase, comprising a step of administering to an subject a therapeutically effective amount of a compound of formula (I),
wherein R is one selected from the group consisting of:

### Claim 18 (depends on 17)

The method of claim 17, wherein the neuraminidase is a wild type neuraminidase or a mutant type neuraminidase.

### Claim 19 (depends on 17)

The method of claim 17, wherein R is

### Claim 20

A method of treating influenza, comprising a step of administering to a subject a therapeutically effective amount of a compound of formula (I)
wherein R is one selected from the group consisting of:

### Claim 21 (depends on 20)

The method of claim 20, wherein the compound of formula (I) has inhibitory activity on neuraminidase, and the neuraminidase is a wild type neuraminidase or a mutant type neuraminidase.

### Claim 22 (depends on 20)

The method of claim 20, wherein R is