Probing Potent Interfacial Residues in Microvirin before Complexationwith Glycoproteins: Visualizing Anti-HIV Activity in silico

摘要

Microvirin, a mannose binding anti-HIV (Human Immunodeficiency virus) lectin has been proved as a potent agent in combating HIV. Ligand binding residues of Microvirin was taken in to account for analysis of interfacial residues and identify surface/Buried residues based on Accessible surface area and free energy based calculations. After categorization, Comparative B factors were assessed for prediction of Rigid/Non-Rigid residues among the Ligand binding residues. Furthermore docking microvirin with glycoproteins gp120 and gp41 revealed the conserved interfacial residues in complexes and affirms the computational dissection of microvirin’s anti-HIV activity.