Identification
of potential inhibitors from Andrographis paniculata bioactive compounds against
extended-spectrum β-lactamases through in silico and in vitro approaches
Moirangthem Anupama, Baruah Taranga Jyoti, Maurya Anand Prakash, Patar Abani Kumar,
Paul Susmita and Ingti Birson
Res. J. Biotech.; Vol. 18(12); 80-90;
doi: https://doi.org/10.25303/1812rjbt080090; (2023)
Abstract
The present study aims to identify potential medicinal plant-based extended-spectrum
β-lactamase (ESBL) inhibitors from Andrographis paniculata using both in silico
and in vitro approaches. The ESBLs were obtained from the protein data bank. The
structures of phytoconstituents were obtained from the PubChem database. The compounds
were docked against different ESBLs (targeted proteins) using AutodockTools followed
by molecular dynamics simulation. In silico results were further validated using
in vitro testing through the disc diffusion method. The molecular docking revealed
that most of the phytoconstituents have a good binding affinity. The binding energy
and in vitro study of the phytoconstituents of Andrographis paniculata were compared
with the standard inhibitor for ESBL i.e. clavulanic acid .14- Acetylandrographolide
(AAD) showed good binding with the ESBL proteins, having the best values reported
in the docking with OXA-10.
Simulation of the complex of AAD and OXA-10 showed that the complex was relatively
steady as evidenced by the lack of sudden fluctuations in the values of root mean
square deviations, the radius of gyration and solvent-accessible surface area. Further
confirmation of the in silico approach was done by an in vitro study against ESBL-producing
organisms which showed inhibitory results. From this study, we can conclude that
A.paniculata may have the potential to inhibit ESBLs and may be considered for treating
bacterial infections.
