Bio
Maria Batool is a postdoctoral researcher currently making significant strides in the field of drug discovery at the Oak Ridge National Laboratory (ORNL). Her appointment, jointly held by the National Center for Computational Sciences (NCCS) and the Computational Science and Engineering Division (CSED), underscores her pivotal role in cutting-edge research endeavors.
Maria's research focus is centered around the development of High-Performance Computing (HPC)-enabled artificial intelligence methods tailored for identifying small molecule inhibitors targeting disease-related enzymes. Her dedication to advancing medical science is evident through her active engagement in collaborative projects, particularly those aimed at discovering inhibitors for the serine hydroxymethyltransferase (SMHT). This critical enzyme plays a central role in various aggressive cancers, making Maria's contributions paramount in the quest for effective treatments.
A specialist in computational chemistry and drug discovery, Maria's expertise significantly enhances her role in user projects at NCCS. Utilizing state-of-the-art AI tools, she works tirelessly to predict and design novel molecules for experimental testing. Her innovative approach and technical prowess have positioned her as a key asset in the laboratory's mission to drive advancements in drug discovery methodologies.
Awards
- Global Scholarship, 2019-2020
- Brain Korea (BK21) Fellowship, 2015-2018
- Merit-based Fellowship, 2012-2014
Education
- Ph.D. Computational Biology (2015 – 2020)
Department of Molecular Science and Technology, Ajou University, Suwon, South Korea - MPhil Bioinformatics (2012 – 2014)
National center for Bioinformatics, Quaid-i-Azam University, Islamabad, Pakistan - BS Bioinformatics (2007 – 2011)
Department of Bioinformatics, GC University, Faisalabad, Pakistan
Trademarks and Patents
- Choi S, Hahm DH, Batool M, Patra MC, Javaid N, A novel small molecule inhibitor of Tumor necrosis factor alpha (TNF-α) (10-2019-014-132, KR) (Nov, 2019).
Other Publications
- Nasir Javaid, Mahesh Chandra Patra, Da-Eun Cho, Maria Batool, Yoongeun Kim, Gwang Muk Choi, Moon Suk Kim, Dae-Hyun Hahm, Sangdun Choi (2022). An orally active, small-molecule TNF inhibitor that disrupts the homotrimerization interface improves inflammatory arthritis in mice. Science Signaling.
- Mariya Farooq, Maria Batool, Moon Suk Kim, Sangdun Choi (2022). Toll-like receptors as a therapeutic target in the era of immunotherapies. Frontiers in Cell and Developmental Biology.
- Ahmad B, Batool M, Ain QU, Choi S (2021). Exploring the binding mechanism of PF-07321332 SARS-CoV-2 protease inhibitor through molecular dynamics and binding free energy simulations. International Journal of molecular sciences 22(17), 9124.
- Batool M, Kim MS, and Choi S (2021). Structural insights into the distinctive RNA recognition and therapeutic potentials of RIG-I-like receptors. Medicinal Research Reviews. 1- 27.
- Pirzada RH, Haseeb M, Batool M, Kim MS, and Choi S (2021). Remdesivir and Ledipasvir among the FDA-Approved Antiviral Drugs Have Potential to Inhibit SARS-CoV-2 Replication. Cells, 10(5).
- Ahmad B, Batool M, Kim MS, and Choi S (2021). Computational-Driven Epitope Verification and Affinity Maturation of TLR4-Targeting Antibodies. International Journal of Molecular Sciences, 22(11).
- Patra MC, Batool M, Haseeb M, and Choi S (2020). A computational probe into the structure and dynamics of the full-length Toll-like receptor 3 in a phospholipid bilayer. International Journal of molecular sciences, 21(8).
- Ain QU, Batool M, and Choi S (2020). TLR4-Targeting Therapeutics: Structural Basis and Computer-Aided Drug Discovery Approaches. Molecules, 25(3), 627.
- Batool M, Ahmad B, and Choi S (2019). A structure-based drug discovery paradigm. International journal of molecular sciences 20 (11), 2783.
- Patra MC, Kwon HK, Batool M, and Choi S (2018). Computational insight into the structural organization of full-length Toll-like receptor 4 dimer in a model phospholipid bilayer. Frontiers in immunology 9, 489.