Computer Virtual Screening Of Disease Associated Targets

With the continuous revolution of protein structure analysis technology,a large number of protein structure data are continuously updated.Design strategies based on the structure of disease-associated proteins have a significant impact on the development of new drugs,many of which have been approved by the US food and drug administration(FDA).Based on disease-related protein structure,a batch of effective drug seed compounds against diseases can be screened quickly and efficiently,thereby providing methods and clues for the treatment of diseases.We compared the characteristics of two molecular docking software: AutoDock Vina and LeDock,and selected LeDock as the molecular docking program for the research system.Then took the first step of virtual filtering: building libraries.Small molecule database(ZINC)and target library are the cornerstone of virtual screening.In order to ensure the quality of the library,we selected high-quality original database and solved many existing problems,and finally obtained the small molecule library and target library with high integrity and accuracy.Then,using the established database,we conducted forward virtual screening to obtain Marine compounds that targete c-met,and confirmed its activity by means of biointeraction and cell activity assay.Secondly,we use the established target library to conduct reverse virtual screening,and verify the effectiveness of the reverse target seeking method.Finally,based on the current hot issues,we conducted the virtual screening of African swine fever virus DNA polymerase X,and targeted two natural product databases as small molecular library,and finally obtained 13 natural products from China as feed to inhibit African swine fever.