Synthetic Organic Chemistry 

Title: Synthesis, Antimicrobial Evaluation, Docking, and Dynamics Investigation of Novel Stearoyl Mannopyranosides
DOI: 10.1016/j.chphi.2024.100799

• As part of my undergraduate research, I worked on the synthesis and biological evaluation of a new group of compounds called stearoyl mannopyranosides. The goal of this project was to explore their potential as antimicrobial agents by combining experimental chemistry with computational analysis.

• The first phase involved laboratory synthesis of these molecules, followed by structural characterization. After confirming their structures, we tested their antimicrobial activity against selected bacterial and fungal strains to see how effective they were.

• To better understand how these compounds interact with biological targets, I carried out molecular docking studies, which allowed us to predict binding modes and potential affinities. I then used molecular dynamics (MD) simulations to observe how stable these interactions were over time and to explore the flexibility and behavior of the molecules in a simulated biological environment. Additionally, I applied Principal Component Analysis (PCA) to identify major motions and conformational changes during the simulation.

This project gave me hands-on experience in both synthetic chemistry and computational modeling, and helped me develop a deeper interest in structure-based drug discovery. The work was later published in a peer-reviewed journal, which was a proud milestone in my early academic journey.