Novel computational protocols for functionally classifying and characterising serine beta-lactamases

D Lee, S Das, NL Dawson, D Dobrijevic… - PLoS Computational …, 2016 - journals.plos.org
… -lactamases stored in major public repositories into classes. We then mainly focus on the
Class A beta-lactamases as … It is widely used in computational biology due to its speed and the …

[HTML][HTML] β-Lactamases and β-Lactamase Inhibitors in the 21st Century

CL Tooke, P Hinchliffe, EC Bragginton… - … of molecular biology, 2019 - Elsevier
… the area of β-lactamase inhibitors promise to enable some β-lactamase-mediated resistance
to be overcome. A particular interest is the interactions of β-lactamases with carbapenems, …

Metallo-ß-lactamases: a review

P Behzadi, HA García-Perdomo, TM Karpiński… - Molecular Biology …, 2020 - Springer
… enzymes hydrolyzing all the β-lactam antibiotics but not monobactams. … β-lactam antibiotics
docking investigations and the related MBLs achievements throughout computational biology

Predicting the viability of beta-lactamase: How folding and binding free energies correlate with beta-lactamase fitness

J Yang, N Naik, JS Patel, CS Wylie, W Gu, J Huang… - PloS one, 2020 - journals.plos.org
… of β-lactamase can be directly predicted by thermodynamic folding and binding free
energies. We focus upon β-lactamase … and computational free energies are of TEM-1 β-lactamase

Structural and computational characterization of the SHV-1 β-lactamase-β-lactamase inhibitor protein interface

KA Reynolds, JM Thomson, KD Corbett… - Journal of Biological …, 2006 - ASBMB
… for computational protein design, to calculate changes in the stability of mutant β-lactamase
·… the stability of the β-lactamase ·BLIP complexes and computationally assisted design of …

Repurposing FDA approved drug molecules against ABC classes of β-lactamases: a computational biology and molecular dynamics simulations study

N Farhat, AU Khan - Journal of Biomolecular Structure and …, 2023 - Taylor & Francis
β-lactamase are the main resistance factor for β-lactam antibiotics in Gram-negative bacteria.
Since β-lactam … a large number of β-lactam-inactivating β-lactamases have been produced …

Computational redesign of the SHV-1 β-lactamase/β-lactamase inhibitor protein interface

KA Reynolds, MS Hanes, JM Thomson… - … of molecular biology, 2008 - Elsevier
… the β-lactamases is an important step towards the development of new potent inhibitors. Here,
we use computational … The TEM-1 β-lactamase/BLIP complex has been well studied both …

Computational and biological profile of boronic acids for the detection of bacterial serine-and metallo-β-lactamases

M Santucci, F Spyrakis, S Cross, A Quotadamo… - Scientific reports, 2017 - nature.com
β-Lactamases (BLs) able to hydrolyze β-lactamβ-lactamase (K i = 27 nM), we have
identified and characterized a set of BZB analogues able to inhibit clinically-relevant β-lactamases, …

Structural aspects for evolution of β-lactamases from penicillin-binding proteins

SO Meroueh, G Minasov, W Lee… - Journal of the …, 2003 - ACS Publications
… of β-lactamases and penicillin-binding proteins (PBPs). β-Lactamases are bacterial resistance
enzymes to β-lactam … PBPs gave rise to those of β-lactamases. PBPs process the building …

Computational analysis of N–H⋯ π interactions and its impact on the structural stability of β-lactamases

P Lavanya, S Ramaiah, A Anbarasu - Computers in Biology and Medicine, 2014 - Elsevier
… bonds in maintaining the conformational stability of β-lactamases. Our results show that most
of … of β-lactamases. These findings may be helpful for medicinal and computational protein …