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2011年全国药物化学学术会议——药物的源头创新

作者： Hong Kang~(1§),Qi Liu~(1§),Qi Huang~1,Ruixin Zhu~(1,2,*) and Zhiwei Cao~(1,3,*) 1 School of Life Science and Technology,Tongji University,200092,China 2Department of Chinese Material Medica,Liaoning University of Traditional Chinese Medicine, Shenyang,Liaoning 110032,China 3 Shanghai Center for Bioinformation and Technology,100 Qinzhou Road,Shanghai,200235,China

＜正＞The current drug Virtual screen（VS） methods mainly include two categories.i.e.,ligand/target structure-based Virtual screen and the other one,utilizing protein-ligand interaction fingerprint information based on the large number of complex structures.Since the former one focuses on the one-side information while the later one focuses on the whole complex structure,they are thus complementary and can be boosted by each other.However,a common problem faced here is how to present a comprehensive understanding and evaluation of the various Virtual screen results derived from various VS methods.Furthermore,there is still an urgent need for developing efficient approach to fully integrate various VS methods from a comprehensive multi-view perspective.

关键词： Virtual screen rank aggregation multi-view HIV-1 protease

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Anticancer drug discovery by targeting cullin neddylation

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Acta Pharmaceutica Sinica B 2020年第5期10卷 746-765页

作者： Qing Yu Yihan Jiang Yi Sun Cancer Institute of the 2nd Affiliated Hospital Institute of Translational MedicineZhejiang University School of MedicineHangzhou 310029China Division of Radiation and Cancer Biology Department of Radiation OncologyUniversity of MichiganAnn ArborMI 48109.USA

Protein neddylation is a post-translational modification which transfers the ubiquitin-like protein NEDD8 to a lysine residue of the target substrate through a three-step enzymatic cascade.The bestknown substrates of neddylation are cullin family proteins,which are the core component of Cullin-RING E3 ubiquitin ligases(CRLs).Given that cullin neddylation is required for CRL activity,and CRLs control the turn-over of a variety of key signal proteins and are often abnormally activated in cancers,targeting neddylation becomes a promising approach for discovery of novel anti-cancer therapeutics.In the past decade,we have witnessed significant progress in the field of protein neddylation from preclinical target validation,to drug screening,then to the clinical trials of neddylation inhibitors.In this review,we first briefly introduced the nature of protein neddylation and the regulation of neddylation cascade,followed by a summary of all reported chemical inhibitors of neddylation enzymes.We then discussed the structure-based targeting of protein-protein interaction in neddylation cascade,and finally the available approaches for the discovery of new neddylation inhibitors.This review will provide a focused,up-to-date and yet comprehensive overview on the discovery effort of neddylation inhibitors.

关键词： Neddylation Anticancer Drug discovery Ubiquitin-proteasome system Small molecule inhibitors Virtual screen High-throughput screening

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Virtual screening of the Toxoplasma gondii virulence determinant Rhoptry kinase Rop18

Virtual screening of the Toxoplasma gondii virulence determi...

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中国畜牧兽医学会兽医寄生虫学分会第十三次学术研讨会

作者：尹昆 YAN Ge WEI Qing-kuan ZHAO Gui-hua XU Chao ZHU song HUANG Bing-cheng Shandong Academy of Medical Science Shandong Institute of Parasitical Disease

Objective To develop new leads with high activity and specificity for the clinical treatment of Toxoplasmosis,the newly discovered virulence determinant Rop18 was used to be the target for kinase inhibitors Virtual screening among the self-built database.Method The crystal structure of Rop18 kinase domain(PDB ID:4JRN) was downloaded and modified by a Molecular Operating Environment(MOE)software.A set of 46741 published kinase inhibitors 2D structure were downloaded from ChEMBLdb database and searched their preferred conformation by conformational import,then transformed them into the 3D format.Suitable inhibitor binding pocket was selected by analysis of amino acids and surface electric potential in the interaction surface.Ligand-based pharmacophore modeling was used to identify the chemical features responsible for inhibiting ATP-binding pocket of Rop18,and the final model was used to screen the self-built database.Hit compounds were subjected to molecular docking by MOE software,the interaction models of inhibitor and Rop18 were established for selection analysis.Results The ATP-binding pocket was selected as the target for inhibitor binding.The final pharmacophore consisted of three hydrogen bond acceptors(HBA),a hydrogen-bond donor(HBD),a hydrophobic feature,a ring aromatic feature,a cation group feature and three excluded volumes.134 hit compounds were revealed in the self-built kinase inhibitor database.After docking into the ATP-binding site,7 drug-like hits were selected as representative leads.Conclusion A high quantitative pharmacophore targeted ATP-binding pocket was constructed based on the crystal structure of Rop18,7 known kinase inhibitors were selected and provides the representative molecular conformation for developing new anti-toxoplasmosis leads.

关键词： Rhoptry kinase Rop18 kinase inhibitors pharmacophore Virtual screen

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