Integrating molecular docking and molecular dynamics simulation approaches for investigation of the affinity and interactions of the Piperine with Class D Β-Lactamase

AbstractBackground: The catalytic activity of β-lactamase producing organism leads to β- lactam drugs shutdown, which made up a serious concern of public health. This antimicrobial resistance leads to millions of deaths and mortality annually all over the world. Exploring of natural compound inhibitors are highly beneficent to treat infections related to these pathogens. In this study the piperine, which is a natural compound has multi-medicinal effects, can be used to inhibit OXA-۱۰ β-lactamase class D enzymes.Materials and Methods: Through the utilization of new molecular techniques, including molecular docking and molecular dynamics simulation, this study investigated the binding position, structural robustness, stability, and binding energy of class D β-lactamase in the presence of Piperine. These analyses were conducted using Autodock ۴.۲.۲ software and GROMACS ۲۰۱۹.۶ program, applying the AMBER۹۹SB force field. Results: Molecular docking findings and interaction study of molecular dynamics simulations indicated suitable hydrogen bonds and van der Waals interactions of Piperine with OXA-۱۰. These findings suggest that targeting β-lactamase using Piperine as an inhibitor analogs could provide a excellent pathway to deal with Antimicrobial resistance.Conclusion: By applying novel molecular techniques, including molecular docking and molecular dynamics simulation, this study proposes that Piperine, known for its various medicinal effects, can serve as an inhibitor for the OXA-۱۰ β-lactamase class C enzyme.Abstract Background: The catalytic activity of β-lactamase producing organism leads to β- lactam drugs shutdown, which made up a serious concern of public health. This antimicrobial resistance leads to millions of deaths and mortality annually all over the world. Exploring of natural compound inhibitors are highly beneficent to treat infections related to these pathogens. In this study the piperine, which is a natural compound has multi-medicinal effects, can be used to inhibit OXA-۱۰ β-lactamase class D enzymes. Materials and Methods: Through the utilization of new molecular techniques, including molecular docking and molecular dynamics simulation, this study investigated the binding position, structural robustness, stability, and binding energy of class D β-lactamase in the presence of Piperine. These analyses were conducted using Autodock ۴.۲.۲ software and GROMACS ۲۰۱۹.۶ program, applying the AMBER۹۹SB force field. Results: Molecular docking findings and interaction study of molecular dynamics simulations indicated suitable hydrogen bonds and van der Waals interactions of Piperine with OXA-۱۰. These findings suggest that targeting β-lactamase using Piperine as an inhibitor analogs could provide a excellent pathway to deal with Antimicrobial resistance. Conclusion: By applying novel molecular techniques, including molecular docking and molecular dynamics simulation, this study proposes that Piperine, known for its various medicinal effects, can serve as an inhibitor for the OXA-۱۰ β-lactamase class C enzyme.

کلیدواژه ها:

Class D β-Lactamase ، Piperine ، ، Molecular docking ، Molecular dynamics simulation