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Combined chemical molecule database CCSMD for screening small molecules with anticancer activity and application of combined chemical molecule database CCSMD

A technology of combinatorial chemistry and anticancer activity, applied in the combinatorial chemistry molecular database CCSMD and application fields, can solve problems such as inability to be widely used, and achieve low-cost and easy access, easy self-synthesis, and significant gastric cancer effects.

Pending Publication Date: 2022-07-22
LANZHOU UNIVERSITY
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  • Abstract
  • Description
  • Claims
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Problems solved by technology

However, this method can only be combined with a fixed skeleton and cannot be widely used

Method used

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  • Combined chemical molecule database CCSMD for screening small molecules with anticancer activity and application of combined chemical molecule database CCSMD
  • Combined chemical molecule database CCSMD for screening small molecules with anticancer activity and application of combined chemical molecule database CCSMD
  • Combined chemical molecule database CCSMD for screening small molecules with anticancer activity and application of combined chemical molecule database CCSMD

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0043] Example 1 Construction and screening of the combinatorial chemical molecular database CCSMD

[0044] The construction of the database and the flow chart of compound screening are as follows: figure 1 shown; the database retrieval process is as follows figure 2 shown;

[0045] Collection of thousands of unique small molecule building blocks and commercial molecular building blocks. Contains information such as CAS numbers, chemical formulas, and molecular structural formulas of various commercial building block molecules and clinical drug fragments.

[0046] Access integrated data through a web interface that generates MySQL queries indirectly. The interface supports query functions such as "Molecular Weight Range" and "ClogP Range". In addition, basic statistics and visualizations are performed according to individual needs. Links to articles for validation or further research are provided for interested authors.

[0047] The CCSMD system includes all molecules i...

Embodiment 2

[0049] Example 2 Synthesis and activity verification experiment of compounds obtained by screening

[0050] The structural formulas of the compounds screened according to the database are shown in the following formulas (I)-(II):

[0051]

[0052]

[0053] 1. Synthesis of Compounds (I) and (II)

[0054] Compound (I): (9H-fluoren-9-yl)methyl (S)-(1-((4-chloro-2,5-dimethylphenyl)amino)-1-oxo-4-yne -2-yl) carbamate.

[0055] Synthesis method: The starting material (S)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)pent-4-ynoic acid (50.0 mg, 0.149 mmol) was added to 5 mL of chloride sulfoxide, and stirred at 75°C for 2 hours. The system was then concentrated under reduced pressure until a white solid was produced to give the intermediate (9H-fluoren-9-yl)methyl(S)-(1-chloro-1-oxo-4-yn-2-yl)carbamic acid ester, which was added to THF, then the starting materials 4-chloro-2,5-dimethylaniline (23.1 mg, 0.148 mmol) and DIPEA (77.0 mg, 0.596 mmol) were added to THF under ice b...

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Abstract

The invention belongs to the field of medicines, and particularly relates to a method for establishing a library through an intelligent combination method, and finding small molecules with anticancer activity by using the library. According to the method, a virtual database with 12904 molecules is established, the virtual molecules of the database are combined by using Python through molecular blocks which exist actually and can be purchased, and the condition of intelligent combination is a mature and simple reaction condition, so that the small molecules of the database have the characteristic of easiness in synthesis, and the method has more practical significance. The database is used for virtual screening, the screened molecules are synthesized to obtain high-activity anticancer active small molecules, and the molecules are basically non-toxic to normal gastric mucosa cells; the compound has a remarkable gastric cancer treatment effect which is superior to that of cis-platinum, so that the compound has a good application prospect.

Description

technical field [0001] The invention belongs to the field of medicine, and in particular relates to a combined chemical molecular database CCSMD for screening anti-cancer active small molecules and its application. Background technique [0002] At present, most of the new drugs approved for marketing each year are various small molecule inhibitor compounds. Small molecule anticancer drugs play an important role in it. Utilizing small molecule databases and computer-aided medicine (CADD) is a powerful and promising technology for faster, cheaper, and more efficient drug design. Screening of active compounds using public databases and CADD has become a common method. However, compounds screened in public molecular databases often face results that are difficult to synthesize or cannot be purchased. And there are a large number of small molecule fragments (such as monocyclic aromatic hydrocarbons, polycyclic aromatic hydrocarbons, short-chain aliphatic hydrocarbons, etc.) in...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/64G16C20/20
CPCG16C20/64G16C20/20
Inventor 陈朋张豪
Owner LANZHOU UNIVERSITY
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