Identification of promising anti-DNA gyrase antibacterial compounds using de novo design, molecular docking and molecular dynamics studies

• Published in: Journal of biomolecular structure & dynamics Vol. 38; no. 6; pp. 1798 - 1809
• Main Authors: Islam, Md Ataul, Pillay, Tahir S.
• Format: Journal Article
• Language: English
• Published: England Taylor & Francis 12.04.2020
• Subjects: Anti-Bacterial Agents - pharmacology; binding energy; de novo design; DNA Gyrase - metabolism; DNA gyrase B; molecular docking; Molecular Docking Simulation; molecular dynamics; Molecular Dynamics Simulation; Topoisomerase II Inhibitors - pharmacology; de novo design; molecular docking; DNA gyrase B; molecular dynamics; binding energy

The rapidly increasing rate of antibiotic resistance is of great concern. Approximately two million deaths result annually from bacterial infections worldwide. Therefore, there is a paramount requirement to develop innovative and novel antibacterial agents with new mechanisms of action and activity...