38th Annual Student Research Conference
Computational Investigation of Factor V Leiden: Molecular Dynamics and Docking Analysis of APC Binding
Audrey M. Brown
Dr. Brian Snyder, Faculty Mentor
Factor V (FV) is a key protein in blood clotting, activated by thrombin into Factor Va (FVa). The activated protein C (APC) and protein S (PS) complex (APC:PS) regulates clotting by cleaving FVa at Arg306, Arg506, and Arg679. A single-point mutation (R506Q) in Factor V Leiden (FVL) disrupts APC:PS binding, increasing the risk of abnormal clotting. Currently, no specific cure exists, and current treatment relies on non specific anticoagulants. This project explores the specific binding interactions between FVa and APC:PS, focusing on comparing the wild-type and mutant structures. We have simulated all structures for 500ns using molecular dynamics. Additionally, we have docked FVa with APC:PS to determine the most stable complex. Preliminary results suggest that the mutant simulation is less stable than the wild type, and APC and PS bind favorably together. Ongoing simulations aim to characterize the interactions between FVa and APC:PC.
Keywords: Factor V Leiden, anticoagulant, computational chemistry , drug discovery, molecular dynamics, molecular docking, coagulation system, Factor Va
Topic(s):Biochemistry and Molecular Biology
Chemistry
Biology
Presentation Type: Oral Presentation
Session: 308-1
Location: MG 1000
Time: 1:00