Application of virtually screened compound in preparation of antitumor drug and antitumor drug

Abstract

According to the invention, molecular docking software MOE2019 is adopted to search a CHEMDIV database containing more than 900000 small molecular compounds, and pharmacophore simulation, drug-like five rules and molecular docking are respectively adopted for step-by-step screening, so that the compound containing the structure shown in the general formula (I) is obtained. The compound has the effect of inhibiting CDK8 kinase, is a CDK8 kinase inhibitor newly discovered by the inventor, and further inhibits the growth of tumor cells by inhibiting the CDK8 kinase, thereby achieving the effect of inhibiting tumors.

Description

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AI Technical Summary

Benefits of technology

This patented technology allows for searching databases with over 1 million different chemicals that can be used against cancer or other diseases through simulations involving specific chemistry techniques like molecules called Moleculae®. These libraries contain many thousands of smaller molecules found therein which have been identified as being involved in various types of cellular processes such as signal transduction pathways controlling gene expression levels during developmental stages of certain forms of mammals including humans. By simulating these interactions between drugs and their target proteins, researchers may study how they work together to develop new treatments for human disease.

Problems solved by technology

Technologies aim at identifying novel compounds called CDK8. They include finding ways to block or prevent these enzyme targets from being involved during normal cell division cycles, allowing them to stop growing even if they were harmful themselves. Additionally, studying how this discovery helps identify existing therapies like chemotherapy agents that could potentially help fight against some forms of advanced nonmalignancy solid carcinomas.

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