Ms. Angelina Isaack Makaye is an Assistant Lecturer in the Department of Chemistry at the University of Dodoma and an emerging scholar in computational chemistry with a focus on molecular modeling and environmental chemical sciences. Her research integrates computational methods such as molecular docking, molecular dynamics simulations, and free energy calculations to explore biomolecular interactions of natural products and pharmaceutical pollutants. She is currently pursuing a Ph.D. in Computational Chemistry, investigating the molecular mechanisms governing solvent effects on the conformational stability and binding kinetics of indole alkaloids as potential anti-mosquito agents. Her work aims to advance sustainable, data-driven approaches to drug discovery and environmental contaminant management, with particular relevance to the challenges faced by developing countries. Dr. Makaye’s publications address key topics in computational biology, pharmacology, and environmental research, contributing to understanding the behavior of pharmaceutical contaminants and the molecular basis of bioactive natural products. She possesses strong technical expertise in software tools such as GROMACS, AutoDock Vina, CHARMM, and visualization platforms like PyMOL and Chimera, complemented by programming and data analysis skills in Python and R. Her research excellence has been recognized through academic honors and invitations to international research collaborations. Dr. Makaye is an active member of professional networks including the Chemical Society of Tanzania, the African Computational Chemistry Network, and the Open Science Grid community, reflecting her commitment to advancing open and collaborative science in the field of computational chemistry.
Profile: Google Scholar
Featured Publications
Makaye, A., Ripanda, A. S., & Miraji, H. (2022). Transport behavior and risk evaluation of pharmaceutical contaminants from Swaswa Wastewater Stabilization Ponds. Journal of Biodiversity and Environmental Sciences, 20(2), 30–41.
Mkoma, S. L., Makaye, A. I., & Ndunguru, P. A. (2013). Students’ knowledge on particulate nature of matter in Chemistry. Tanzania Journal of Natural and Applied Sciences (TaJONAS), 4(2), 648–655.
Makaye, A. I., Paul, L., Vuai, S. A. H., & Shadrack, D. M. (2025). In silico ligand self-assembly drives binding recognition of natural products into Anopheles gambiae cytosolic sulfotransferases (AgSULT-001425) protein. In Silico Pharmacology, 13(3), 138.
Obakiro, S. B., Kiyimba, K., Gavamukulya, Y., Maseruka, R., Nabitandikwa, C., … Makaye, A. I. (2025). Deciphering the molecular mechanism of aloe-emodin in managing type II diabetes mellitus using network pharmacology, molecular docking, and molecular dynamics simulation. In Silico Pharmacology, 13(1), 45.
Makaye, A. I. (2018). Levels of selected heavy metals in paints from selected industries in Dar es Salaam