Celerino Abad-Zapatero
Research Professor, University of Illinois, Chicago
Contact
Address:
833 S. Wood Street, Chicago, Illinois
Office Phone:
Email:
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About Heading link
Overview:
Macromolecular crystallographer (Proteins/viruses) with more than forty years experience. Over twenty (22) years of experience in Structure-Based Drug Design at Abbott Laboratories. Since Feb. 2007 affiliated with UIC in several capacities (Adjunct Professor, Research Professor, ITR affiliate). Participating actively with senior faculty members in structure biology and drug discovery projects projects in the Department of Medicinal Chemistry and Center for Biomolecular Sciences . Most recently, supporting Structural-Biology and Drug Discovery efforts at the Institute of Tuberculosis Research on targets related to TB therapy.
Research Interests:
Structural Biology and Structure-Based Drug Design, Fragment-Based Drug Design, currently focused on anti-tuberculosis targets, particularly ClpC1/P1/P2 complex and exploratory targets in the Gluconeogenic pathway, e.g. Fructose-1,6-Bisphosphatases. Developing the concepts and applications related to Ligand Efficiency Indices (LEIs) to make drug discovery more efficient by using alternative variables, as opposed to the more conventional affinity-related (IC50, KD, MIC) optimization paramters. Particularly, the development of the concept of AtlasCBS (Atlas of Chemico-Biological Space) to guide and optimize drug-discovery, which is based on Ligand Efficiency Indices.
Currently, exploring the possible synergies between ‘Ligand Efficiency Indices’ and the methods and concepts of Artificial Intelligence (AI), Machine Learning (ML) and Deep Learning in Drug Discovery.
Teaching Statement:
Guest lecturer for the MDCH562 course covering the basics of X-ray Crystallography with special emphasis on macromolecular (protein) crystallography and its application to drug discovery (Structure-Based Drug Design).
The four lectures were video recorded and are available for future use. These lectures are typically offered every Fall term, as scheduled by the course coordinators and lecturers.
Teaching and Supervision Heading link
Course title or software or teaching material:Introduction to Crystallography Description:A 3-4 lecture introduction to Crystallography as it applies to Structure-Based Drug Design and other Pharmacological Applications Curriculum vs Teaching Materials:teaching material, 11/18/2022 – 5/24/2023
Selected Grants
Engineered enzyme sensors based on allosteric regulation, PharmaSeq, Inc.., 5/1/2019 - 4/30/2021, Obligated Amount: $60000; Anticipated Amount: $60000
Modulation of Protein production and Degradation as an integrated approach to rapid sterilization of Drug sensitive and resistant Mtb, Global Alliance for TB Drug Development., 4/1/2019 - 3/31/2024, Obligated Amount: $8489541; Anticipated Amount: $8489541
High-Throughput Screening and Validation of Inhibitors Against M. Tuberculosis Class II FBPase, Chicago Biomedical Consortium., 10/1/2016 - 3/31/2018, No Obligated Amount Set; No Anticipated Amount Set
High-Throughput Screening and Validation of Inhibitors Against M. Tuberculosis Class II FBPase, Chicago Biomedical Consortium., 10/1/2016 - 3/31/2018, No Obligated Amount Set; No Anticipated Amount Set
MtFBPase (Rv 1099c): A Promising Target for Tuberculosis Chemotherapy, Potts Memorial Fdn., 7/1/2016 - 6/30/2018, No Obligated Amount Set; No Anticipated Amount Set
MtFBPase (Rv 1099c): A Promising Target for Tuberculosis Chemotherapy, Potts Memorial Fdn., 7/1/2016 - 6/30/2018, No Obligated Amount Set; No Anticipated Amount Set
Macromolecular Diffraction Resource: MacCHESS, National Center for Advancing Translational Sciences., 9/1/1983 - 6/30/2013, Obligated Amount: $38908540; No Anticipated Amount Set
Selected Publications
★ Abad-Zapatero, Celerino. (2022). Notes of a protein crystallographer: the advantages of combining new integrated methods of structure solution with traditional data visuals. Acta Crystallographica Section D, Structural Biology, 78, (2), 260-267. doi:10.1107/s205979832101336x.
★ Abad-Zapatero, Celerino. (2021). Ligand efficiency indices for effective drug discovery: a unifying vector formulation. Expert Opinion on Drug Discovery, 16, (7), 763-775. doi:10.1080/17460441.2021.1884065.
★ Abad-Zapatero, Celerino. (2021). Notes of a protein crystallographer: the legacy of J.‐B. J. Fourier – crystallography, time and beyond. Acta Crystallographica Section D, Structural Biology, 77, (5), 703-711. doi:10.1107/s205979832100293x.
★ Cotrina, Ellen Y, Blasi, Daniel, Vilà, Marta, Planas, Antoni, Abad-Zapatero, Cele, Centeno, Nuria B, Quintana, Jordi, Arsequell, Gemma. (2020). Optimization of kinetic stabilizers of tetrameric transthyretin: A prospective ligand efficiency-guided approach. Bioorganic & Medicinal Chemistry, 28, (23), 115794. doi:10.1016/j.bmc.2020.115794.
★ Selezneva, Anna I, Gutka, Hiten J, Wolf, Nina M, Qurratulain, Fnu, Movahedzadeh, Farahnaz, Abad-Zapatero, Celerino. (2020). Structural and biochemical characterization of the class II fructose‐1,6‐bisphosphatase from Francisella tularensis. Acta Crystallographica Section F: Structural Biology Communications, 76, (11), 524-535. doi:10.1107/s2053230x20013370.
★ Wolf, Nina M, Lee, Hyun, Zagal, Daniel, Nam, Joo-Won, Oh, Dong-Chan, Lee, Hanki, Suh, Joo-Won, Pauli, Guido F, Cho, Sanghyun, Abad-Zapatero, Celerino. (2020). Structure of the N‐terminal domain of ClpC1 in complex with the antituberculosis natural product ecumicin reveals unique binding interactions. Acta Crystallographica Section D, Structural Biology, 76, (5), 458-471. doi:10.1107/s2059798320004027.
★ Bondoc, Jasper Marc G, Gutka, Hiten J, Almutairi, Mashal M, Patwell, Ryan, Rutter, Maxwell W, Wolf, Nina M, Samudrala, Ram, Mehboob, Shahila, Dementiev, Alexey, Abad-Zapatero, Cele, Movahedzadeh, Farahnaz. (2020). Rv0100, a proposed acyl carrier protein in Mycobacterium tuberculosis: expression, purification and crystallization. Corrigendum. Acta Crystallographica Section F: Structural Biology Communications, 76, (4), 192-193. doi:10.1107/s2053230x2000271x.
★ Zhou, Bin, Shetye, Gauri, Yu, Yang, Santarsiero, Bernard D, Klein, Larry L, Abad-Zapatero, Cele, Wolf, Nina M, Cheng, Jinhua, Jin, Yingyu, Lee, Hanki, Suh, Joo-Won, Lee, Hyun, Bisson, Jonathan, McAlpine, James B, Chen, Shao-Nong, Cho, Sang-Hyun, Franzblau, Scott G, Pauli, Guido F. (2020). Antimycobacterial Rufomycin Analogues from Streptomyces atratus Strain MJM3502. Journal of Natural Products, 83, (3), 657-667. doi:10.1021/acs.jnatprod.9b01095.
★ Wolf, Nina M, Lee, Hyun, Choules, Mary P, Pauli, Guido F, Phansalkar, Rasika, Anderson, Jeffrey R, Gao, Wei, Ren, Jinhong, Santarsiero, Bernard D, Lee, Hanki, Cheng, Jinhua, Jin, Ying-Yu, Ho, Ngoc Anh, Duc, Nguyen Minh, Suh, Joo-Won, Abad-Zapatero, Celerino, Cho, Sanghyun. (2019). High-Resolution Structure of ClpC1-Rufomycin and Ligand Binding Studies Provide a Framework to Design and Optimize Anti-Tuberculosis Leads. ACS Infectious Diseases, 5, (6), 829-840. doi:10.1021/acsinfecdis.8b00276.
★ Wolf, Nina M, Gutka, Hiten J, Movahedzadeh, Farahnaz, Abad-Zapatero, Celerino. (2018). Structures of the Mycobacterium tuberculosis GlpX protein (class II fructose‐1,6‐bisphosphatase): implications for the active oligomeric state, catalytic mechanism and citrate inhibition. Acta Crystallographica Section D, Structural Biology, 74, (4), 321-331. doi:10.1107/s2059798318002838.
Education
Degrees:
Ph. D., University of Texas, United States, 1978
Licenciado, Universidad de Valladolid, Spain, 1969
Postgraduate Training:
Postdoctoral Associate, Purdue University, United States, 1985