title: An enzoinformatics study for prediction of efficacies of three novel penem antibiotics against New Delhi metallo-β-lactamase-1 bacterial enzyme.
abstract: New Delhi metallo-beta-lactamase (NDM-1) is a beta-lactamase (class B carbapenemase) containing Zn(2+) and other divalent cations as cofactors which possesses the ability to inactivate all beta lactams (including carbapenems) except aztreonam by catalyzing the hydrolytic cleavage of the substrate amide bond. Carbapenemases are either serine enzymes or metallo-β-lactamases (MBLs) that utilize at least one zinc ion for hydrolysis. The present study describes the molecular interaction of carbapenems (Imipenem, Meropenem, Ertapenem, Doripenem, Panipenem, Biapenem, Razupenem, Faropenem, Tebipenem and Tomopenem) with NDM-1, β-lactamase enzyme. Docking between NDM-1 and each of these carbapenems (separately) was performed using 'Autodock4.2'.
authors.affiliation: Department of Biosciences, Integral University, Lucknow, 226026, India.
authors.forename: Mohd Afaque
authors.initials: MA
authors.lastname: Ansari
authors.forename: Sibhghatulla
authors.initials: S
authors.lastname: Shaikh
authors.forename: Shazi
authors.initials: S
authors.lastname: Shakil
authors.forename: Syed Mohd Danish
authors.initials: SM
authors.lastname: Rizvi
mesh_terms: D000900:Anti-Bacterial Agents / Q000737:chemistry*; D015780:Carbapenems / Q000737:chemistry*; D020134:Catalytic Domain; D015195:Drug Design; D062105:Molecular Docking Simulation; D017434:Protein Structure, Tertiary; D001618:beta-Lactamases / Q000737:chemistry*
chemical_list: D000900:Anti-Bacterial Agents; D015780:Carbapenems; D001618:beta-Lactamases; C552864:beta-lactamase NDM-1