Professor Mona Minkara

Professor Mona Minkara
Department of Bioengineering
Northeastern University
Abstract

Unlocking the Secrets of Breath and Defense: Surfactant Proteins’ Role in Lung Health and Fighting Disease

In this talk, we explore the impact of Surfactant Proteins B (SP- B) and D (SP-D) on pulmonary function and immune defense, using computational techniques. Our findings highlight the dynamic structural properties of SP-B, essential for breathing. We employed homology modeling based on the crystallized Mini B structure and the saposin family of proteins to develop a computational model of SP-B. Molecular dynamics simulations were then employed on both open and closed states of SP-B in hydrophilic and hydrophobic environments, simulating conditions found within the alveoli. Our research provides insight into SP-B’s conformational stability and interactions under various alveolar conditions, elucidating its adaptation to different environments and enhancing our knowledge of its structure-function relationships and impact on breathing. Additionally, we investigated SP-D’s antiviral mechanisms against Influenza A, revealing how its double mutant variant (Asp325Ala and Arg343Val) exhibits improved antiviral efficacy. We used full-atomistic molecular dynamics simulations with microsecond trajectories to explore the molecular mechanism of these mutations on SP-D’s ability to bind the viral glycan trimannose as a model. This work deepens our understanding of surfactant protein dynamics and suggests new avenues for therapeutic development against pulmonary diseases and viral infections.

Mona Minkara

Dr. Minkara’s research uses a variety of methods from computational chemistry that she has employed throughout her academic career. While pursuing her BA in Chemistry at Wellesley College, Dr. Minkara worked with Dr. Mala Radhankrishnan, where she used computational methods to explore the binding of drugs to HIV-1 Reverse Transcriptase. After completing her BA in 2009, Dr. Minkara spent a year conducting research at Wellesley under a Howard Hughes Medical Institute Research Grant. In 2010, she began her graduate studies at the University of Florida supported by a National Science Foundation Graduate Research Fellowship. Under her co- advisors, Dr. Kenneth M. Merz Jr. and Dr. Erik Deumens, she focused on using molecular dynamics simulations to design a new inhibitor for Helicobacter pylori urease, an enzyme that helps bacteria survive in the stomach, and in 2015, she received her PhD in Chemistry. She then joined Dr. J. Ilja Siepmann’s lab as a post-doc at the University of Minnesota Twin Cities Chemical Theory Center. In this role, Dr. Minkara used Monte Carlo simulations to explore the interfacial properties of surfactants, the surface tension of water, and the miscibility gap of supercritical fluids.

Hosted by Professor Ilja Siepmann