Computational model for the acylation step of the β-lactam ring: Potential application for l,d-transpeptidase 2 in mycobacterium tuberculosis

• Published in: Journal of molecular structure Vol. 1128; pp. 94 - 102
• Main Authors: Fakhar, Zeynab, Govender, Thavendran, Lamichhane, Gyanu, Maguire, Glenn E.M., Kruger, Hendrik G., Honarparvar, Bahareh
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.01.2017
• Subjects: Chemical hardness (η); Density Functional Theory (DFT); Fukui indices (fk+, fk−); L,D-transpeptidase; Mycobacterium tuberculosis (Mtb); Softness (S); β-lactam; Softness (S); L,D-transpeptidase; Density Functional Theory (DFT); Chemical hardness (η); Fukui indices (fk+, fk−); β-lactam; Mycobacterium tuberculosis (Mtb)

Tuberculosis (TB) remains a major global health quandary. The peptidoglycan layer of mycobacterium tuberculosis (M.tb) consists of glycoproteins that are crosslinked by transpeptidases. Carbapenems are a subfamily of β-lactam antibiotics that inactivate the L,D-transpeptidase enzyme effectively (3 →...