Bacterial protein azurin and derived peptides as potential anti-SARS-CoV-2 agents: insights from molecular docking and molecular dynamics simulations
Santanu Sasidharan, Chandrabose Selvaraj, Sanjeev Kumar Singh, Vikash Kumar Dubey, Sachin Kumar, Arsénio M. Fialho, Prakash Saudagar
Abstract
. MD simulations indicated that p28 exhibited a strong affinity to S-protein and ACE-2 receptor, indicating a possibility of p28 as a protein-protein interaction inhibitor. Our data suggest that the p28 has potential as an anti-SARS-CoV-2 agent and can be further exploited to establish its validity in the treatment of current and future SARS-CoV crisis.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
AzurinDocking (animal)PeptideChemistryMolecular dynamicsBiochemistryBiologyMedicineComputational chemistryCopperNursingOrganic chemistrySARS-CoV-2 and COVID-19 ResearchBacteriophages and microbial interactionsBacterial Infections and Vaccines