Premium
Theoretical and practical study of the cefoxitin‐Escherichia coli PBP5 complex interaction by molecular dynamics to obtain computational prototype of antimicrobial susceptibility to Gram negative bacteria
Author(s) -
Silva Thaís Boulhosa Barros da,
Monteiro Marta Chagas,
Borges Rosivaldo dos Santos,
Barros Tainá Guimarães,
Carneiro Agnaldo da Silva,
Barros Carlos Augusto Lima
Publication year - 2020
Publication title -
chemical biology and drug design
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.59
H-Index - 77
eISSN - 1747-0285
pISSN - 1747-0277
DOI - 10.1111/cbdd.13358
Subject(s) - cefoxitin , escherichia coli , molecular dynamics , antimicrobial , bacteria , molecular mechanics , penicillin binding proteins , biology , computational biology , microbiology and biotechnology , chemistry , biochemistry , genetics , computational chemistry , gene , staphylococcus aureus
The penicillin‐binding proteins ( PBP s) are important biological target for new antibacterial drugs development. This study focused on molecular interaction between cefoxitin and the Escherichia coli PBP5 by molecular dynamics ( MD ) using hybrid quantum mechanics/molecular mechanics ( QM / MM ) simulations approach, searching to develop a computational simulations prototype method on antimicrobial susceptibility of gram‐negative bacteria against antibiotics. Escherichia coli ATCC 8739 strain susceptibility for the drugs used in the antimicrobial susceptibility testing and selection of bioactive molecules against resistant strain. The protonation revealed a deprotonate state for His146, His151, His216, and His320 residues. The complex was stabilized after 0.6 ns of MD simulation. The global interaction means for inhibition zone diameters of E. coli ATCC 8739 strain and cefoxitin were 24.33 mm no showing significant difference between computational and experimental methods. Our computational simulation method can reliably be performed as a molecular modeling prototype for gram‐negative antimicrobial susceptibility testing bacteria.