Xiaolin Cheng, PhD

Associate Professor

Medicinal Chemistry and Pharmacognosy

642 Riffe Building

Professional Interests

Dr. Cheng’s laboratory aims to develop an interdisciplinary research program centered on Computer Aided Drug Design and Discovery. Closely collaborating with experimental chemists and biologists, our group utilizes a myriad of computational modeling & simulation, and data analytics techniques to understand molecular basis of drug action and to rationally design new drug molecules. Our group also has long-standing interests in: a) developing and applying multiscale computational techniques to investigate the structure, dynamics and function of complex biomolecular (and cellular ) systems; and b) bridge large-scale molecular simulation with systems biology (cellular metabolism and signaling networks) towards a new drug discovery paradigm.

Journal Articles

Kong X, Xing E, Zhuang T, Li PK, Cheng X. Mechanistic Insights into the Allosteric Inhibition of Androgen Receptors by Binding Function 3 Antagonists from an Integrated Molecular Modeling Study. J Chem Inf Model. 2021 Jun 24. doi: 10.1021/acs.jcim.1c00124. Epub ahead of print. PMID: 34165949.

Ren Y, Wu S, Burdette JE, Cheng X, Kinghorn AD. Structural Insights into the Interactions of Digoxin and Na+/K+-ATPase and Other Targets for the Inhibition of Cancer Cell Proliferation. Molecules. 2021 Jun 16;26(12):3672. doi: 10.3390/molecules26123672. PMID: 34208576; PMCID: PMC8234910.

Farago B, Nicholl ID, Wang S, Cheng X, Callaway DJE, Bu Z. Activated nanoscale actin-binding domain motion in the catenin-cadherin complex revealed by neutron spin echo spectroscopy. Proc Natl Acad Sci U S A. 2021 Mar 30;118(13):e2025012118. doi: 10.1073/pnas.2025012118. PMID: 33753508; PMCID: PMC8020631.

Saeed AFUH, Chan C, Guan H, Gong B, Guo P, Cheng X, Ouyang S. Structural Insights into gp16 ATPase in the Bacteriophage ϕ29 DNA Packaging Motor. Biochemistry. 2021 Mar 23;60(11):886-897. doi: 10.1021/acs.biochem.0c00935. Epub 2021 Mar 9. PMID: 33689296.

Li T, Kong L, Li X, Wu S, Attri KS, Li Y, Gong W, Zhao B, Li L, Herring LE, Asara JM, Xu L, Luo X, Lei YL, Ma Q, Seveau S, Gunn JS, Cheng X, Singh PK, Green DR, Wang H, Wen H. Listeria monocytogenes upregulates mitochondrial calcium signalling to inhibit LC3-associated phagocytosis as a survival strategy. Nat Microbiol. 2021 Mar;6(3):366-379. doi: 10.1038/s41564-020-00843-2. Epub 2021 Jan 18. PMID: 33462436.

Persaud AK, Nair S, Rahman MF, Raj R, Weadick B, Nayak D, McElroy C, Shanmugam M, Knoblaugh S, Cheng X, Govindarajan R. Facilitative lysosomal transport of bile acids alleviates ER stress in mouse hematopoietic precursors. Nat Commun. 2021 Feb 23;12(1):1248. doi: 10.1038/s41467-021-21451-6. PMID: 33623001; PMCID: PMC7902824.

Chan C, Du S, Dong Y, Cheng X. Computational and Experimental Approaches to Investigate Lipid Nanoparticles as Drug and Gene Delivery Systems. Curr Top Med Chem. 2021;21(2):92-114. doi: 10.2174/1568026620666201126162945. PMID: 33243123; PMCID: PMC8191596.

Wu S, Chan C, Zhuang T, Li PK, Cheng X. A computational study of effects on membrane recruitment of the polar linkers in Vitamin E derivatives. Biochim Biophys Acta Gen Subj. 2020 Oct;1864(10):129655. doi: 10.1016/j.bbagen.2020.129655. Epub 2020 Jun 11. PMID: 32535151.

Marquardt D, Heberle FA, Pan J, Cheng X, Pabst G, Harroun TA, Kučerka N, Katsaras J. The structures of polyunsaturated lipid bilayers by joint refinement of neutron and X-ray scattering data. Chem Phys Lipids. 2020 Jul;229:104892. doi: 10.1016/j.chemphyslip.2020.104892. Epub 2020 Feb 12. PMID: 32061581.

Liu E, Zhang ZZ, Cheng X, Liu X, Cheng L. SCNrank: spectral clustering for network-based ranking to reveal potential drug targets and its application in pancreatic ductal adenocarcinoma. BMC Med Genomics. 2020 Apr 3;13(Suppl 5):50. doi: 10.1186/s12920-020-0681-6. PMID: 32241274; PMCID: PMC7119297.

Gorecki L, Gerlits O, Kong X, Cheng X, Blumenthal DK, Taylor P, Ballatore C, Kovalevsky A, Radić Z. Rational design, synthesis, and evaluation of uncharged, "smart" bis-oxime antidotes of organophosphate-inhibited human acetylcholinesterase. J Biol Chem. 2020 Mar 27;295(13):4079-4092. doi: 10.1074/jbc.RA119.012400. Epub 2020 Feb 4. Erratum in: J Biol Chem. 2020 May 8;295(19):6784. PMID: 32019865; PMCID: PMC7105318.

Ren Y, Ribas HT, Heath K, Wu S, Ren J, Shriwas P, Chen X, Johnson ME, Cheng X, Burdette JE, Kinghorn AD. Na+/K+-ATPase-Targeted Cytotoxicity of (+)-Digoxin and Several Semisynthetic Derivatives. J Nat Prod. 2020 Mar 27;83(3):638-648. doi: 10.1021/acs.jnatprod.9b01060. Epub 2020 Feb 25. PMID: 32096998; PMCID: PMC7243443.

Li W, Chan C, Zeng C, Turk R, Behlke MA, Cheng X, Dong Y. Rational Design of Small Molecules to Enhance Genome Editing Efficiency by Selectively Targeting Distinct Functional States of CRISPR-Cas12a. Bioconjug Chem. 2020 Mar 18;31(3):542-546. doi: 10.1021/acs.bioconjchem.0c00062. Epub 2020 Mar 6. PMID: 32119776; PMCID: PMC8192075.

Manwill PK, Kalsi M, Wu S, Martinez Rodriguez EJ, Cheng X, Piermarini PM, Rakotondraibe HL. Semi-synthetic cinnamodial analogues: Structural insights into the insecticidal and antifeedant activities of drimane sesquiterpenes against the mosquito Aedes aegypti. PLoS Negl Trop Dis. 2020 Feb 26;14(2):e0008073. doi: 10.1371/journal.pntd.0008073. PMID: 32101555; PMCID: PMC7062286.

Ren Y, Tan Q, Heath K, Wu S, Wilson JR, Ren J, Shriwas P, Yuan C, Ngoc Ninh T, Chai HB, Chen X, Soejarto DD, Johnson ME, Cheng X, Burdette JE, Kinghorn AD. Cytotoxic and non-cytotoxic cardiac glycosides isolated from the combined flowers, leaves, and twigs of Streblus asper. Bioorg Med Chem. 2020 Feb 15;28(4):115301. doi: 10.1016/j.bmc.2019.115301. Epub 2020 Jan 7. PMID: 31953129; PMCID: PMC7029422.