Shuxing Zhang
Department of Experimental Therapeutics, Division of Cancer Medicine
Present Title & Affiliation
Primary Appointment
Associate Professor, Department of Experimental Therapeutics, The University of Texas MD Anderson Cancer Center, Houston, TX
Dual/Joint/Adjunct Appointment
Adjunct Professor, The University of Texas Health Science Center at Houston, School of Biomedical Informatics, Houston, TX
Research Interests
Research Interests
Our research is to develop new computational methods and strategies that are urgently needed for drug discovery, mainly in three areas: ligand-based drug design, structure-based drug design, and protein structural bioinformatics. We are also intensively involved in ADME/Tox modeling, polypharmacology design, and systems chemical biology.
Education & Training
Degree-Granting Education
| 2005 | The University of North Carolina at Chapel Hill, Chapel Hill, NC, USA, PHD, Pharmaceutical Sciences |
| 1997 | Peking University, Beijing, CHN, BS, Pharmaceutical Sciences |
Experience & Service
Institutional Committee Activities
Member, Annual Faculty Recognition and Award Review Board, 2013 - 2013
Honors & Awards
| 2018 | Potu N. Rao Award for Excellence in Basic Science, UTMDACC |
| 2016 | Faculty Scholar Award, UTMDACC |
Selected Publications
Peer-Reviewed Articles
- Chaudhari R, Tan Z, Huang B, Zhang S. Computational Polypharmacology: a New Paradigm for Drug Discovery. Expert Opin Drug Discov 12(3):1-13, 2017. e-Pub 2017. PMID: 28067061.
- Li C, Wang S, Xing Z, Lin A, Liang K, Song J, Hu Q, Yao J, Chen Z, Park PK, Hawke DH, Zhou J, Zhou Y, Zhang S, Liang H, Hung MC, Gallick GE, Han L, Lin C, Yang L. A ROR1-HER3-lncRNA signalling axis modulates the Hippo-YAP pathway to regulate bone metastasis. Nat Cell Biol 19(2):106-119, 2017. e-Pub 2017. PMID: 28114269.
- Tan Z, Chen L, Zhang S. Comprehensive Modeling and Discovery of Mebendazole as a Novel TRAF2- and NCK-interacting Kinase Inhibitor. Sci Rep 6:33534, 2016. e-Pub 2016. PMID: 27650168.
- Yadav VR, Prasad S, Gupta SC, Sung B, Phatak SS, Zhang S, Aggarwal BB. 3-Formylchromone interacts with cysteine 38 in p65 protein and with cysteine 179 in IκBα kinase, leading to down-regulation of nuclear factor-κB (NF-κB)-regulated gene products and sensitization of tumor cells. J Biol Chem 291(32):16926, 2016. PMID: 27496967.
- Tan Z, Chaudhai R, Zhang S. Polypharmacology in Drug Development: A Minireview of Current Technologies. ChemMedChem 11(12):1211-8, 2016. e-Pub 2016. PMID: 27154144.
- Tan Z, Zhang S. Past, Present, and Future of Targeting Ras for Cancer Therapies. Mini Rev Med Chem 16(5):345-57, 2016. e-Pub 2015. PMID: 26423695.
- Monroig Pdel C, Chen L, Zhang S, Calin GA. Small molecule compounds targeting miRNAs for cancer therapy. Adv Drug Deliv Rev 81:104-16, 2015. e-Pub 2014. PMID: 25239236.
- Chen L, Du-Cuny L, Moses S, Dumas S, Song Z, Rezaeian AH, Lin HK, Meuillet EJ, Zhang S. Novel Inhibitors Induce Large Conformational Changes of GAB1 Pleckstrin Homology Domain and Kill Breast Cancer Cells. PLoS Comput Biol 11(1):e1004021, 2015. e-Pub 2015. PMID: 25569504.
- Zhang S, Qiao S, Chen M, Xia Y, Hang B, Cheng S. [A investigation of thirdhand smoke pollution in 3 types of places of Nanjing, 2014]. Zhonghua Yu Fang Yi Xue Za Zhi 49(1):31-5, 2015. PMID: 25876492.
- Reddy AS, Tan Z, Zhang S. Curation and analysis of multitargeting agents for polypharmacological modeling. J Chem Inf Model 54(9):2536-43, 2014. e-Pub 2014. PMID: 25133604.
- Ding Z, German P, Bai S, Reddy AS, Liu XD, Sun M, Zhou L, Chen X, Zhao X, Wu C, Zhang S, Mills GB, Jonasch E. Genetic and pharmacological strategies to refunctionalize the von Hippel Lindau R167Q mutant protein. Cancer Res 74(11):3127-36, 2014. e-Pub 2014. PMID: 24755468.
- Chan CH, Morrow JK, Zhang S, Lin HK. Skp2: a dream target in the coming age of cancer therapy. Cell Cycle 13(5):679-80, 2014. e-Pub 2014. PMID: 24526126.
- Chan CH, Morrow JK, Li CF, Gao Y, Jin G, Moten A, Stagg LJ, Ladbury JE, Cai Z, Xu D, Logothetis CJ, Hung MC, Zhang S, Lin HK. Pharmacological Inactivation of Skp2 SCF Ubiquitin Ligase Restricts Cancer Stem Cell Traits and Cancer Progression. Cell 154(3):556-68, 2013. PMID: 23911321.
- De S, Chen L, Zhang S, Gilbertson SR. Synthesis of a 2(1H)-pyridone library via rhodium catalyzed formation of isomunchones. ACS Comb Sci 15(7):340-343, 2013. e-Pub 2013. PMID: 23742807.
- Norberg JK, Sells E, Chang HH, Alla SR, Zhang S, Meuillet EJ. Targeting inflammation: multiple innovative ways to reduce prostaglandin E . Pharm Pat Anal 2(2):265-88, 2013. PMID: 24237030.
- Wu B, Dong D, Hu M, Zhang S. Quantitative Prediction of Glucuronidation in Humans Using the In Vitro-In Vivo Extrapolation Approach. Curr Top Med Chem 13(11):1343-52, 2013. e-Pub 2013. PMID: 23675940.
- Phatak SS, Zhang S. A Novel Multi-Modal Drug Repurposing Approach for Identification of Potent ACK1 Inhibitors. Pac Symp Biocomput:29-40, 2013. PMID: 23424109.
- Qin Y, Kwon J, Li L, Rosenblatt KP, Jayachandran G, Zhang S, Grimm EA. The S-Nitrosylation of P53 Leads to Altered DNA Binding and Downstream Gene Expression in Human Melanoma Cells. Free Radical Biology and Medicine 53:S49, 2012.
- Chen L, Calin GA, Zhang S. Novel Insights of Structure-based Modeling for RNA-targeted Drug Discovery. J Chem Inf Model 52(10):2741-53, 2012. e-Pub 2012. PMID: 22947071.
- Islas JF, Liu Y, Weng KC, Robertson MJ, Zhang S, Prejusa A, Harger J, Tikhomirova D, Chopra M, Iyer D, Mercola M, Oshima RG, Willerson JT, Potaman VN, Schwartz RJ. Transcription factors ETS2 and MESP1 transdifferentiate human dermal fibroblasts into cardiac progenitors. Proc Natl Acad Sci U S A 109(32):13016-21, 2012. e-Pub 2012. PMID: 22826236.
- Wu B, Wang X, Zhang S, Hu M. Accurate Prediction of Glucuronidation of Structurally Diverse Phenolics by Human UGT1A9 Using Combined Experimental and In Silico Approaches. Pharm Res 29(6):1544-1561, 2012. PMID: 22302521.
- Meng S, Wu B, Singh R, Yin T, Morrow JK, Zhang S, Hu M. SULT1A3-mediated regiospecific 7-O-sulfation of flavonoids in Caco-2 cells can be explained by the relevant molecular docking studies. Mol Pharm 9(4):862-73, 2012. e-Pub 2012. PMID: 22352375.
- Ihle NT, Byers LA, Kim ES, Saintigny P, Lee JJ, Blumenschein GR, Tsao A, Liu S, Larsen JE, Wang J, Diao L, Coombes KR, Chen L, Zhang S, Abdelmelek MF, Tang X, Papadimitrakopoulou V, Minna JD, Lippman SM, Hong WK, Herbst RS, Wistuba II, Heymach JV, Powis G. Effect of KRAS oncogene substitutions on protein behavior: implications for signaling and clinical outcome. J Natl Cancer Inst 104(3):228-39, 2012. e-Pub 2012. PMID: 22247021.
- Le XF, Almeida MI, Mao W, Spizzo R, Rossi S, Nicoloso MS, Zhang S, Wu Y, Calin GA, Bast RC. Modulation of MicroRNA-194 and Cell Migration by HER2-Targeting Trastuzumab in Breast Cancer. PLoS One 7(7):e41170, 2012. e-Pub 2012. PMID: 22829924.
- Yadav VR, Prasad S, Gupta SC, Sung B, Phatak SS, Zhang S, Aggarwal BB. 3-Formylchromone interacts with cysteine 38 in p65 protein and with cysteine 179 in IκBα kinase, leading to down-regulation of nuclear factor-κB (NF-κB)-regulated gene products and sensitization of tumor cells. J Biol Chem 287(1):245-56, 2012. e-Pub 2011. PMID: 22065587.
- Chen L, Morrow JK, Tran HT, Phatak SS, Du-Cuny L, Zhang S. From laptop to benchtop to bedside: structure-based drug design on protein targets. Curr Pharm Des 18(9):1217-39, 2012. PMID: 22316152.
- Morrow JK, Zhang S. Computational prediction of protein hot spot residues. Curr Pharm Des 18(9):1255-65, 2012. PMID: 22316154.
- Wu B, Zhang S, Hu M. Evaluation of 3,3',4'-trihydroxyflavone and 3,6,4'-trihydroxyflavone (4'-O-glucuronidation) as the in vitro functional markers for hepatic UGT1A1. Mol Pharm 8(6):2379-89, 2011. e-Pub 2011. PMID: 21985641.
- Du-Cuny L, Chen L, Zhang S. A Critical Assessment of Combined Ligand/Structure-based Approaches to hERG Channel Blocker Modeling. J Chem Inf Model 51(11):2948-2960, 2011. e-Pub 2011. PMID: 21902220.
- Wu B, Kulkarni K, Basu S, Zhang S, Hu M. First-pass metabolism via UDP-glucuronosyltransferase: a barrier to oral bioavailability of phenolics. J Pharm Sci 100(9):3655-81, 2011. e-Pub 2011. PMID: 21484808.
- Tran HT, Zhang S. Accurate Prediction of the Bound Form of the Akt Pleckstrin Homology Domain Using Normal Mode Analysis To Explore Structural Flexibility. J Chem Inf Model 51(9):2352-60, 2011. e-Pub 2011. PMID: 21834588.
- Khalaf J, Estrella-Jimenez ME, Shashack MJ, Phatak SS, Zhang S, Gilbertson SR. Design, synthesis and diversification of 3,5-substituted enone library. ACS Comb Sci 13(4):351-6, 2011. e-Pub 2011. PMID: 21648460.
- Ahad AM, Zuohe S, Du-Cuny L, Moses SA, Zhou LL, Zhang S, Powis G, Meuillet EJ, Mash EA. Development of sulfonamide AKT PH domain inhibitors. Bioorg Med Chem 19(6):2046-54, 2011. e-Pub 2011. PMID: 21353784.
- Wu B, Morrow JK, Singh R, Zhang S, Hu M. Three-dimensional quantitative structure-activity relationship studies on UGT1A9-mediated 3-O-glucuronidation of natural flavonols using a pharmacophore-based comparative molecular field analysis model. J Pharmacol Exp Ther 336(2):403-13, 2011. e-Pub 2010. PMID: 21068207.
- Zhang S. Computer-aided drug discovery and development. Methods Mol Biol 716:23-38, 2011. PMID: 21318898.
- Zhang S, Chen L, Jung EJ, Calin GA. Targeting microRNAs with small molecules: from dream to reality. Clin Pharmacol Ther 87(6):754-8, 2010. e-Pub 2010. PMID: 20428111.
- Chen LS, Du-Cuny L, Vethantham V, Hawke DH, Manley JL, Zhang S, Gandhi V. Chain termination and inhibition of mammalian poly(A) polymerase by modified ATP analogues. Biochem Pharmacol 79(5):669-77, 2010. e-Pub 2009. PMID: 19814999.
- Meuillet EJ, Zuohe S, Lemos R, Ihle N, Kingston J, Watkins R, Moses SA, Zhang S, Du-Cuny L, Herbst R, Jacoby JJ, Zhou LL, Ahad AM, Mash EA, Kirkpatrick DL, Powis G. Molecular pharmacology and antitumor activity of PHT-427, a novel Akt/phosphatidylinositide-dependent protein kinase 1 pleckstrin homology domain inhibitor. Mol Cancer Ther 9(3):706-17, 2010. e-Pub 2010. PMID: 20197390.
- Du-Cuny L, Song Z, Moses S, Powis G, Mash EA, Meuillet EJ, Zhang S. Computational modeling of Akt pleckstrin homology domain inhibitors using various in silico approaches. Bioorg Med Chem 17(19):6983-6992, 2009. e-Pub 2009. PMID: 19734051.
- Chen LS, Nowak BJ, Ayres ML, Krett NL, Rosen ST, Zhang S, Gandhi V. Inhibition of ATP Synthase by Halogenated Adenosine analogs. Biochem Pharmacol 78(6):583-91, 2009. e-Pub 2009. PMID: 19477165.
- Moses SA, Ali MA, Zuohe S, Du-Cuny L, Zhou LL, Lemos R, Ihle N, Skillman AG, Zhang S, Mash EA, Powis G, Meuillet EJ. In vitro and in vivo activity of a novel small molecule inhibitor targeting the pleckstrin homology domain of protein kinase B/AKT. Cancer Res 69(12):5073-81, 2009. e-Pub 2009. PMID: 19491272.
- Zhang S, Du-Cuny L. Development and evaluation of a new statistical model for structure-based high-throughput virtual screening. Int J Bioinform Res Appl 5(3):269-279, 2009. PMID: 19525200.
- Zhang S, Kaplan AH, Tropsha A. HIV-1 Protease Function and Structure Studies with the Simplicial Neighborhood Analysis of Protein Packings Method. Proteins 73(3):742-53, 2008. PMID: 18498108.
- Mahadevan D, Powis G, Mash EA, George B, Gokhale VM, Zhang S, Shakalya K, Du-Cuny L, Berggren M, Ali MA, Jana U, Ihle N, Moses S, Franklin C, Narayan S, Shirahatti N, Meuillet EJ. Discovery of a novel class of AKT pleckstrin homology domain inhibitors. Mol Cancer Ther 7(9):2621-32, 2008. PMID: 18790745.
- Zhang S, Kumar K, Jiang X, Wallqvist A, Reifman J. DOVIS: an Implementation for High-throughput virtual Screening Using AutoDock. BMC Bioinformatics 9(126):126, 2008. e-Pub 2008. PMID: 18304355.
- Zhang S, Wei L, Bastow K, Zheng W, Brossi A, Lee KH, Tropsha A. Antitumor agents 252. Application of validated QSAR models to database mining: discovery of novel tylophorine derivatives as potential anticancer agents. J Comput Aided Mol Des 21(1-3):97-112, 2007. e-Pub 2007. PMID: 17340042.
- Zhang S, Golbraikh A, Oloff S, Kohn H, Tropsha A. A novel Automated Lazy Learning QSAR (ALL-QSAR) approach: method development, applications, and virtual screening of chemical databases using validated ALL-QSAR models. J Chem Inf Model 46(5):1984-1995, 2006. PMID: 16995729.
- Zhang S, Golbraikh A, Tropsha A. Development of quantitative structure-binding affinity relationship models based on novel geometrical chemical descriptors of the protein-ligand interfaces. J Med Chem 49(9):2713-24, 2006. PMID: 16640331.
- Oloff S, Zhang S, Sukumar N, Breneman C, Tropsha A. Chemometric analysis of ligand receptor complementarity: identifying Complementary Ligands Based on Receptor Information (CoLiBRI). J Chem Inf Model 46(2):844-851, 2006. PMID: 16563016.
- Miller BM, Zhang S, Suggs JA, Swank DM, Littlefield KP, Knowles AF, Bernstein SI. An alternative domain near the nucleotide-binding site of Drosophila muscle myosin affects ATPase kinetics. J Mol Biol 353(1):14-25, 2005. PMID: 16154586.
- Sherman DB, Zhang S, Pitner JB, Tropsha A. Evaluation of the relative stability of liganded versus ligand-free protein conformations using Simplicial Neighborhood Analysis of Protein Packing (SNAPP) method. Proteins 56(4):828-38, 2004. PMID: 15281134.
- Zhang S, Wong SY, Teruna JS, Seetharama DS Jois. Solution structure of a peptide derived from the beta subunit of LFA-a. Peptides 24(6):827-835, 2003.
Invited Articles
- Morrow JK, Du-Cuny L, Chen L, Meuillet EJ, Mash EA, Powis G, Zhang S. Recent development of anticancer therapeutics targeting Akt. Recent Pat Anticancer Drug Discov 6(1):146-159, 2011. PMID: 21110830.
- Phatak SS, Tran HT, Zhang S. Novel computational biology methods and their application to drug discovery. Front. Biol 6(4):289-299, 2011.
- Morrow JK, Tian L, Zhang S. Molecular networks in drug discovery. Crit Rev Biomed Eng 38(2):143-156, 2010. PMID: 20932236.
Grant & Contract Support
| Title: | Targeting Extracellular Tumor-derived HSP70 to Dendritic Cells as a Novel Approach to Cancer Immunotherapy |
| Funding Source: | Prostate Cancer Foundation |
| Role: | Co-Investigator |
| Title: | Identification of synthetic lethal and collateral llethal targets in prostate cancer |
| Funding Source: | The University of Texas MD Anderson Cancer Center, Moon Shot Program |
| Role: | Co-Investigator |
| Title: | Identification of collateral lethal targets in prostate cancer |
| Funding Source: | DOD/Congressionally Directed Medical Research Programs (DOD/CDMRP) |
| Role: | Co-Investigator |
| Title: | Identification of synthetic lethal and collateral lethal targets in prostate cancer |
| Funding Source: | Koch Foundation |
| Role: | Co-Investigator |
| Title: | Identification of selective chemical probes to elucidate CHD1 functions in PTEN-deficient cancers |
| Funding Source: | Welch Foundation |
| Role: | Co-Investigator |
| Title: | Ultra-High Throughput Screening for Cancer Drug Responses Using Artificial Intelligence |
| Funding Source: | NIH/NCI |
| Role: | Principal Investigator |
| Title: | HER/EER Facilitate Colorectal Cancer Chemoprevention by Flavonoids and Polyphenols |
| Funding Source: | University of Houston |
| Role: | Co-Investigator |