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De-Novo Design of Hits Against New Delhi Metallo-β-Lactamase Enzyme
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Author(s): Arindam Maity (Department of Pharmaceutical Technology, JIS University, India), Sarmi Sardar (BCDA College of Pharmacy and Technology, India), Shilpa Chatterjee (Chosun University, South Korea), Nripendra Nath Bala (BCDA College of Pharmacy and Technology, India), Sudhan Debnath (Maharaja Bir Bikram College, India)and Debanjan Sen (BCDA College of Pharmacy and Technology, India)
Copyright: 2022
Volume: 7
Issue: 2
Pages: 13
Source title:
International Journal of Quantitative Structure-Property Relationships (IJQSPR)
DOI: 10.4018/IJQSPR.290010
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Abstract
The New Delhi Metallo-β-lactamase 1 (NDM-1) is a class of Metallo-β lactamase enzyme. It is responsible for hydrolyzing almost all β-lactam antibiotics, leading to multi-drug resistance in bacteria. The lack of specific therapeutic options against this target creates an emerging need to develop new molecules against it. The multistep fragment- and knowledge-based de-novo design methods were considered for this study to design small molecules. The designed molecules were evaluated by molecular docking and dynamics simulation, followed by drug-likeness prediction. This study reports that a new drug-like chemical entity exhibits good binding behavior against the MDM-1 enzyme. Nonetheless, in-depth biological evaluation is required to determine the efficacy of the designed binders to develop new therapeutics against NDM-1.
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