Concepedia

Unraveling molecular mechanisms of β-glucuronidase inhibition by flavonoids from <i>Centaurea scoparia</i>: integrated <i>in silico</i> and <i>in vitro</i> insights

Maha A. Alwaili, Faris F. Aba Alkhayl, Hassan A. Rudayni, Ahmed A. Allam, Naif G. Altoom, Al Mokhtar Lamsabhi, Emadeldin M. Kamel

New Journal of Chemistry · 2024 · 33 citations · 36 references

DOI

Concepts

Abstract

Investigating the detailed molecular mechanisms of β-glucuronidase inhibition is critical for pioneering new therapeutic solutions and driving progress in pharmaceutical research.

References

36

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 100.1K citations

, , +17

Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988 · 53.5K citations

, , +17

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

Oleg Trott, Arthur J. Olson · Journal of Computational Chemistry · 2009 · 37.1K citations · Full text

, , +17

GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

M Abraham, Teemu J. Murtola, Roland Schulz et al. · SoftwareX · 2015 · 26.8K citations · Full text

, , +11

Polymorphic transitions in single crystals: A new molecular dynamics method

Michele Parrinello, A. Rahman · Journal of Applied Physics · 1981 · 20.2K citations

, , +15