Nghiên cứu khả năng gắn kết in silico giữa các kháng sinh cephalosporin thế hệ 5 và PBP2x tự nhiên và đột biến của Streptococcus pneumoniae

Abstract

The in silica mutation on the binding site of PBP2x of Streptococcus pneumoniae was developed by Sybyl-X 2.0 software, and resulted in in silico 72 point-mutants of PBP2x. The docking studies between two 5th generation cephalosporins, i.e. ceftaroline and ceftobiprole. with original and mutant PBP2x were performed by LeadIT 2.0 software. The tested cephalosporin antibiotics exerted high efficiency in both original and mutant strains of PBP2x. The amino acids that directly interacted with the ligands in binding site of PBP2x showed no important role in the creation of resistant strains of PBP2x, whereas, possibly did the neighbouring amino-acids.