Research Areas
- Computational Biology & AI-Driven Drug Discovery
- Infectious Diseases (COVID-19, HIV, TB)
- Genomics & Bioinformatics
- Maternal & Public Health Analytics
Scientific Achievements
- Uncovered molecular mechanisms underlying SARS-CoV-2 spike-ACE2 interactions, revealing how specific mutations enhance viral binding and infectivity-critical insight for COVID-19 therapeutic development.
- Developed AI- and MD-guided pipelines for identifying potent inhibitors against SARS-CoV-2, HIV, TB, and cancer targets.
- Produced validated antiviral and anticancer drug candidates through combined in silico and in vitro experimental workflows.
- Built major research infrastructure, the Biomolecular Research and Advanced Computing Centre (BioRACC, enhancing RCMI research capacity and HPC capabilities.
- Advanced maternal health equity research via predictive analytics, supporting high-impact community and translational research objectives.
Funding
RCMI Funding
- U54MD007605 NIH-RCMI Pilot project: “A Systems Biological Approach for Discovery of Potent Inhibitors Against SARS-CoV-2”.
Other Funding Obtained with RCMI Support
- NIH/NIMHD, Office of Data Science Supplementary grant RCMI-DATABIOM, Center for Biomedical and Health Research at TSU, 2U54MD007605-32.
Scientific Advance
Molecular mechanisms underlying enhanced ACE-2-RBD stability in SARS-CoV-2 variants: The impact of key SARS-CoV-2 RBD mutations.
Published in Computational and Structural Biotechnology Reports, Volume 2, 2025, https://doi.org/10.1016/j.csbr.2025.100067
Published in Computational and Structural Biotechnology Reports, Volume 2, 2025, https://doi.org/10.1016/j.csbr.2025.100067
This study demonstrated that mutations in SARS-CoV-2 variants significantly impact the virus' molecular interaction with the human host. Specifically, these mutations alter hydrogen bonding, electrostatic interactions, and hydrophobic contacts, thereby enhancing the virus's binding affinity to host ACE-2. This is evidenced by increased binding energy and maintained structural stability and flexibility of the RBD-ACE-2 complex. These findings underscore the importance of understanding and targeting molecular interactions such as H-bonds and electrostatic interactions. Inhibiting these interactions through small molecules or vaccines could be crucial for developing effective therapeutic and preventive strategies against COVID-19 and spread of the virus.
NIH-RCMI (U54MD007605)
