Small-molecule docking, molecular dynamics, and classical and quantum mechanics binding free energy calculation to identify novel Bovine Viral Diarrhea Envelope Protein Inhibitors

ADLER, NATALIA S. ; FERNANDEZ, GABRIELA A.; CAVASOTTO, CLAUDIO N.; LEAL, EMILSE S.; PASCUAL, MARÍA J.; ÁLVAREZ, DIEGO E.; BOLLINI, MARIELA; AUCAR, MARÍA GABRIELA; MERWAISS, FERNANDO

Santos, São Paulo

Congreso; XLII Congresso da Sociedade Brasileira de Biofísica; 2017

Sociedade Brasileira de Biofísica

Virtual screening against the BVDV E2 protein have identified lead compounds with antiviral activities in the low micromolar range1. Molecular docking, pharmacological prediction, and molecular dynamics approaches revealed that PTC12 and BI03 establish strong interactions within the binding site and lock the ligand in a stable conformation. Based on the results presented here, we are currently using active compounds as templates for lead optimization.