Yaxia Yuan

Yaxia Yuan, Ph.D.

Research Assistant Professor

Department: Pharmacodynamics
Business Email: yaxia.yuan@cop.ufl.edu

About Yaxia Yuan

Yaxia Yuan, Ph.D., joined University of Florida as a research assistant professor in department of pharmacodynamics in June 2018. Yuan received his B.S. degree in Chemistry and Ph.D. in Physical Chemistry from Peking University. Following his Ph.D. program, Yuan completed a postdoctoral fellowship at College of Pharmacy in University of Kentucky. His research focused on methodology development and application of computer-aided drug discovery, data mining, and molecular dynamic simulation.

Research Profile

Drug Discovery: De novo drug design; Multi-target drug design; Protein-ligand binding affinity estimation; Virtual screening; ADME/T prediction; Synthesis-accessibility analysis

Machine learning: Supporting vector machine; Artificial neural network; Deep-learning; Data assimilation

Biomolecular Mechanism: Protein-Protein interaction; Inflammation network; Monoamine transporting mechanism; Synthetic HDL nano-particle

Open Researcher and Contributor ID (ORCID)

0000-0001-7094-4419

Publications

2022
A first-in-class inhibitor of ER coregulator PELP1 targets ER+ breast cancer
Cancer Research. [DOI] 10.1158/0008-5472.can-22-0698.
2022
Replenishing HDL with synthetic HDL has multiple protective effects against sepsis in mice
Science Signaling. 15(725) [DOI] 10.1126/scisignal.abl9322.
2021
Binding Mode of Human Norepinephrine Transporter Interacting with HIV-1 Tat.
ACS chemical neuroscience. 12(9):1519-1527 [DOI] 10.1021/acschemneuro.0c00792. [PMID] 33886267.
2021
Creation of an Anti-Inflammatory, Leptin-Dependent Anti-Obesity Celastrol Mimic with Better Druggability
Frontiers in Pharmacology. 12 [DOI] 10.3389/fphar.2021.705252. [PMID] 34526895.
2021
Multiple Target Drug Design Using LigBuilder 3.
Methods in molecular biology (Clifton, N.J.). 2266:279-298 [DOI] 10.1007/978-1-0716-1209-5_16. [PMID] 33759133.
2021
Mutations of Human DopamineTransporter at Tyrosine88, Aspartic Acid206, and Histidine547 Influence Basal and HIV-1 Tat-inhibited Dopamine Transport.
Journal of neuroimmune pharmacology : the official journal of the Society on NeuroImmune Pharmacology. [DOI] 10.1007/s11481-021-09984-5. [PMID] 33537927.
2020
Assays and technologies for developing proteolysis targeting chimera degraders.
Future medicinal chemistry. 12(12):1155-1179 [DOI] 10.4155/fmc-2020-0073. [PMID] 32431173.
2020
Discovery of PROTAC BCL-XL degraders as potent anticancer agents with low on-target platelet toxicity
European Journal of Medicinal Chemistry. 192 [DOI] 10.1016/j.ejmech.2020.112186. [PMID] 32145645.
2020
DREAM-in-CDM Approach and Identification of a New Generation of Anti-inflammatory Drugs Targeting mPGES-1.
Scientific reports. 10(1) [DOI] 10.1038/s41598-020-67283-0. [PMID] 32576928.
2020
LigBuilder V3: A Multi-Target de novo Drug Design Approach.
Frontiers in chemistry. 8 [DOI] 10.3389/fchem.2020.00142. [PMID] 32181242.
2020
Proteolysis targeting chimeras (PROTACs) are emerging therapeutics for hematologic malignancies.
Journal of hematology & oncology. 13(1) [DOI] 10.1186/s13045-020-00924-z. [PMID] 32718354.
2020
PROteolysis TArgeting Chimeras (PROTACs) as emerging anticancer therapeutics.
Oncogene. 39(26):4909-4924 [DOI] 10.1038/s41388-020-1336-y. [PMID] 32475992.
2020
Synthesis and Liver Microsomal Metabolic Stability Studies of a Fluorine-Substituted δ-Tocotrienol Derivative.
ChemMedChem. 15(6):506-516 [DOI] 10.1002/cmdc.201900676. [PMID] 31957223.
2020
Using proteolysis-targeting chimera technology to reduce navitoclax platelet toxicity and improve its senolytic activity.
Nature communications. 11(1) [DOI] 10.1038/s41467-020-15838-0. [PMID] 32332723.
2019
A selective BCL-XL PROTAC degrader achieves safe and potent antitumor activity.
Nature medicine. 25(12):1938-1947 [DOI] 10.1038/s41591-019-0668-z. [PMID] 31792461.
2019
In Silico Observation of the Conformational Opening of the Glutathione-Binding Site of Microsomal Prostaglandin E2 Synthase-1.
Journal of chemical information and modeling. 59(9):3839-3845 [DOI] 10.1021/acs.jcim.9b00289. [PMID] 31429562.
2019
Mutational effects of human dopamine transporter at tyrosine88, lysine92, and histidine547 on basal and HIV-1 Tat-inhibited dopamine transport.
Scientific reports. 9(1) [DOI] 10.1038/s41598-019-39872-1. [PMID] 30846720.
2019
Structure-based virtual screening leading to discovery of highly selective butyrylcholinesterase inhibitors with solanaceous alkaloid scaffolds.
Chemico-biological interactions. 308:372-376 [DOI] 10.1016/j.cbi.2019.05.051. [PMID] 31152736.
2018
Design, synthesis, and discovery of 5-((1,3-diphenyl-1H-pyrazol-4-yl)methylene)pyrimidine-2,4,6(1H,3H,5H)-triones and related derivatives as novel inhibitors of mPGES-1.
Bioorganic & medicinal chemistry letters. 28(5):858-862 [DOI] 10.1016/j.bmcl.2018.02.011. [PMID] 29456107.
2018
Flipped Phenyl Ring Orientations of Dopamine Binding with Human and Drosophila Dopamine Transporters: Remarkable Role of Three Nonconserved Residues.
ACS chemical neuroscience. 9(6):1426-1431 [DOI] 10.1021/acschemneuro.8b00030. [PMID] 29494767.
2018
Improved Prediction of Blood-Brain Barrier Permeability Through Machine Learning with Combined Use of Molecular Property-Based Descriptors and Fingerprints.
The AAPS journal. 20(3) [DOI] 10.1208/s12248-018-0215-8. [PMID] 29564576.
2018
Phenylethynyl-substituted Heterocycles Inhibit Cyclin D1 and Induce the Expression of Cyclin-dependent Kinase Inhibitor p21Wif1/Cip1 in Colorectal Cancer Cells.
MedChemComm. 9(1):87-99 [DOI] 10.1039/C7MD00393E. [PMID] 29527286.
2018
Structure-based discovery of mPGES-1 inhibitors suitable for preclinical testing in wild-type mice as a new generation of anti-inflammatory drugs.
Scientific reports. 8(1) [DOI] 10.1038/s41598-018-23482-4. [PMID] 29581541.
2017
Allosteric modulatory effects of SRI-20041 and SRI-30827 on cocaine and HIV-1 Tat protein binding to human dopamine transporter.
Scientific reports. 7(1) [DOI] 10.1038/s41598-017-03771-0. [PMID] 28623359.
2017
Selective inhibitors of human mPGES-1 from structure-based computational screening.
Bioorganic & medicinal chemistry letters. 27(16):3739-3743 [DOI] 10.1016/j.bmcl.2017.06.075. [PMID] 28689972.
2017
The molecular basis of talin2’s high affinity toward β1-integrin.
Scientific reports. 7 [DOI] 10.1038/srep41989. [PMID] 28155884.
2016
Computational modeling of human dopamine transporter structures, mechanism and its interaction with HIV-1 transactivator of transcription.
Future medicinal chemistry. 8(17):2077-2089 [DOI] 10.4155/fmc-2016-0138. [PMID] 27739323.
2016
HIV-1 transgenic rats display an increase in [(3)H]dopamine uptake in the prefrontal cortex and striatum.
Journal of neurovirology. 22(3):282-92 [DOI] 10.1007/s13365-015-0391-6. [PMID] 26501780.
2016
Molecular mechanism: the human dopamine transporter histidine 547 regulates basal and HIV-1 Tat protein-inhibited dopamine transport.
Scientific reports. 6 [DOI] 10.1038/srep39048. [PMID] 27966610.
2016
Par-4 secretion: stoichiometry of 3-arylquinoline binding to vimentin.
Organic & biomolecular chemistry. 14(1):74-84 [DOI] 10.1039/c5ob01980j. [PMID] 26548370.
2016
Role of Histidine 547 of Human Dopamine Transporter in Molecular Interaction with HIV-1 Tat and Dopamine Uptake.
Scientific reports. 6 [DOI] 10.1038/srep27314. [PMID] 27250920.
2016
Unexpected Reaction Pathway for butyrylcholinesterase-catalyzed inactivation of “hunger hormone” ghrelin.
Scientific reports. 6 [DOI] 10.1038/srep22322. [PMID] 26922910.
2015
Influence of Sugar Amine Regiochemistry on Digitoxigenin Neoglycoside Anticancer Activity.
ACS medicinal chemistry letters. 6(10):1053-8 [DOI] 10.1021/acsmedchemlett.5b00120. [PMID] 26487911.
2015
Molecular mechanism of HIV-1 Tat interacting with human dopamine transporter.
ACS chemical neuroscience. 6(4):658-665 [DOI] 10.1021/acschemneuro.5b00001. [PMID] 25695767.
2015
Mutations at tyrosine 88, lysine 92 and tyrosine 470 of human dopamine transporter result in an attenuation of HIV-1 Tat-induced inhibition of dopamine transport.
Journal of neuroimmune pharmacology : the official journal of the Society on NeuroImmune Pharmacology. 10(1):122-35 [DOI] 10.1007/s11481-015-9583-3. [PMID] 25604666.
2014
De novo design of multitarget ligands with an iterative fragment-growing strategy.
Journal of chemical information and modeling. 54(4):1235-41 [DOI] 10.1021/ci500021v. [PMID] 24611712.
2014
Halogenated diarylacetylenes repress c-myc expression in cancer cells.
Bioorganic & medicinal chemistry letters. 24(15):3638-40 [DOI] 10.1016/j.bmcl.2014.04.113. [PMID] 24930834.
2014
Protein-protein interface analysis and hot spots identification for chemical ligand design.
Current pharmaceutical design. 20(8):1192-200 [PMID] 23713772.
2013
Binding site detection and druggability prediction of protein targets for structure-based drug design.
Current pharmaceutical design. 19(12):2326-33 [PMID] 23082974.
2011
LigBuilder 2: a practical de novo drug design approach.
Journal of chemical information and modeling. 51(5):1083-91 [DOI] 10.1021/ci100350u. [PMID] 21513346.
2009
Discovering potent small molecule inhibitors of cyclophilin A using de novo drug design approach.
Journal of medicinal chemistry. 52(17):5295-8 [DOI] 10.1021/jm9008295. [PMID] 19691347.
2006
Isatin compounds as noncovalent SARS coronavirus 3C-like protease inhibitors.
Journal of medicinal chemistry. 49(12):3440-3 [PMID] 16759084.
2006
Structural and functional characterization of human microsomal prostaglandin E synthase-1 by computational modeling and site-directed mutagenesis.
Bioorganic & medicinal chemistry. 14(10):3553-62 [PMID] 16439136.

Grants

Aug 2019 ACTIVE
Develop BCL-xL proteolysis targeting chimeras as safer and better senolytics
Role: Co-Investigator
Funding: NATL INST OF HLTH NIA

Education

Ph.D.
2012 · Peking University
B.S.
2006 · Peking University

Contact Details

Emails:
Addresses:
Business Mailing:
PO Box 100487
GAINESVILLE FL 32610
Business Street:
1345 CENTER DR.
BG-022D
GAINESVILLE FL 32603