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Modern drug discovery for inflammatory bowel disease: The role of computational methods

World Journal of Gastroenterology 2023年第2期29卷 310-331页

作者： Titilayo Omolara Johnson Augustina Oduje Akinsanmi Stephen Adakole Ejembi Olugbenga Eyitayo Adeyemi Jane-Rose Oche Grace Inioluwa Johnson Abayomi Emmanuel Adegboyega Department of Biochemistry University of JosJos 930222PlateauNigeria Faculty of Clinical Sciences College of Health SciencesUniversity of JosJos 930222PlateauNigeria

Inflammatory bowel diseases(IBDs)comprising ulcerative colitis,Crohn’s disease and microscopic colitis are characterized by chronic inflammation of the gastrointestinal *** has spread around the world and is becoming more prevalent at an alarming rate in developing countries whose societies have become more *** therapy,intestinal microecology,apheresis therapy,exosome therapy and small molecules are emerging therapeutic options for ***,it is thought that low-molecular-mass substances with good oral bio-availability and the ability to permeate the cell membrane to regulate the action of elements of the inflammatory signaling pathway are effective therapeutic options for the treatment of *** small molecule inhibitors are being developed as a promising alternative for IBD *** use of highly efficient and time-saving techniques,such as computational methods,is still a viable option for the development of these small molecule *** computeraided(in silico)discovery approach is one drug development technique that has mostly proven *** approaches when combined with traditional drug development methodology dramatically boost the likelihood of drug discovery in a sustainable and cost-effective *** review focuses on the modern drug discovery approaches for the design of novel IBD drugs with an emphasis on the role of computational *** computational approaches to IBD genomic studies,target identification,and virtual screening for the discovery of new drugs and in the repurposing of existing drugs are discussed.

关键词： Inflammatory bowel disease computer-aided drug design Janus Kinase Molecular docking Genome-wide association study Molecular dynamics simulation

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Quinoline Ring Derivatives as Potent Integrase Inhibitors Using Ligand-based Modeling Studies

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Chinese Journal of Biomedical Engineering(English Edition) 2015年第1期24卷 33-39页

作者： SUN Xiao-hui GUAN Jian-qing TAN Jian-jun LIU Chang WANG Cun-xin College of Life Science and Bio-engineering Beijing University of Technology

Integrase has become an attractive target for the design of anti-HIV inhibitor because it plays a quite important role in the process of HIV-1 virus replication. The quinoline ring derivatives, which have the similar pharmacophore toβ-diketoacids, are the kind of integrase inhibitor with highly antiviral activity. A series of quinoline ring derivatives were analyzed by the comparative molecular field analysis(Co MFA), comparative molecular similarity induces analysis(Co MSIA) and Topomer Co MFA methods. Firstly, we chose 77 compounds from former papers as a dataset,followed by dividing it into the training set and test set randomly. Then, we constructed predictive models of Co MFA, Co MSIA and Topomer Co MFA, respectively. The Co MFA yielded the best cross-validated model with a q2=0.758, non-cross-validated r2=*** Co MSIA model yielded a q2=0.701 and r2=0.986 while the Topomer Co MFA model has q2=0.661 and r2=0.966. Through verification, these results suggested a strong predictive ability to the design of novel highly active HIV-1 integrase inhibitors for therapy.

关键词： computer-aided drug design 3D-QSAR HIV-1 integrase inhibitor Co MFA Co MSIA Topomer Co MFA

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Structure-based design of hexahydropyrimidin-5-ols as novel non-peptidic β-secretase inhibitors

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Journal of Chinese Pharmaceutical Sciences 2010年第5期19卷 341-345页

作者：周博牛彦邹晓民许凤荣袁悦王超高海飞刘鹏徐萍北京大学医学部药学院药物化学系北京100191

Based upon the crystal structure of a previously reported fragment hit that binds to Corresponding author. β-secretase, a novel series of non-peptidic small-molecule β-secretase inhibitors, namely hexahydropyrimidin-5-ols, along with two series of their analogues, were rationally designed through structural modification. The CADD study was performed and revealed good expectation. Inhibitory activities of the corresponding structural cores were tested, which provided further support for our design approach.

关键词： β-Secretase inhibitors Hexahydropyrimidin-5-ols Structure-based drug design computer-aided drug design

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