In itro and in silico screening and identification of potential bioactive anthraquinones of Morinda lucida benth against pathogenic bacterial target proteins

Abstract Background The use of plant extracts as antibiotics is gaining more attention because bacteria are one of the biggest threats to global health and the resistance of bacteria to antibiotics in humans and animals is increasing. Antibacterial susceptibility is used to determine which specific antibiotics a particular bacterium is sensitive to. This research is focused on the phytochemical, in vitro antibacterial susceptibility, and in silico analysis of Morinda lucida root extracts against gram-negative Pseudomonas aeruginosa and gram-positive Staphylococcus aureus . The root of M. lucida was extracted separately with ethanol, chloroform, and ethyl acetate. Results Crude extracts of M. lucida had active antibacterial activity and were a promising natural antibiotic when compared to gentamicin. The in vitro results showed that the extracts of M. lucida had good susceptibility properties against the two drug-resistant bacteria while the in silico showed that 2-hydroxy-1-methoxy anthraquinone is predicted to have a better susceptibility with S. aureus while alizarin has better susceptibility properties against P. aeruginosa. Finally, the MD simulation studies of Alizarin and 9,10-Anthracenedione 2-hydroxy-1- methoxy- define the stability of protein–ligand complexes within a 50 ns time scale.