Comparative analysis of the stability features of human alpha-defensins as candidates for the future COVID-19 therapy through molecular dynamics

Coronavirus 19 (COVID-19) is still a global health issue to date, SARS-CoV-2 novel coronavirus that responsible for this sickness. The receptor-binding domain of the virus associates with angiotensin-converting enzyme 2 (ACE-2) and allows enter human cells. Natural peptides such alpha-defensin are thought attach RBD prohibit it from engaging ACE-2. Molecular dynamics simulations using computational approach utilized understand stability six macromolecules Gromacs 2016 software. trajectories formed then analyzed VMD 1.9.4 BIOVIA Discovery Studio 2020 Finally, free energy estimated MM/PBSA method. alpha-defensins were found have best based on numerous study results (trajectory visualization, RMSD, RMSF, calculations). As result, these could be used build new antiviral treatments COVID-19 infectious disease candidates.