In silico molecular modeling of cold pressed garden cress (Lepidium sativum L.) seed oil toward the binding pocket of antimicrobial resistance Staphylococcus aureus DNA-gyrase complexes.

Abstract

The seeds of garden cress, Lepidium sativum L., are a fantastic source of phytochemicals and proteins. The purpose of the current study was to use solvent extraction techniques to examine the physicochemical characteristics and biological activities of garden cress (L. sativum) seed oil extracts and compounds against Staphylococcus aureus, in vitro, molecular docking and pharmacokinetics. Cress seed oil were collected from Sakaka, Saudi Arabia's Al-Jouf market. Seeds were crushed in 80% ethanol for several extraction. The oil extraction was forced through a perforated tube, and the meal was expelled via a calibrated aperture. After that, a centrifuge was used to separate the oil from the plant debris (15 min). Study the anti- Staphylococcus aureus of cress seed oil by Well-Diffusion Assay, while cress oil molecules docked against Staphylococcus aureus target (pdb-id: 2XCS) by MOE 19.0901 Software. The pharmacokinetics (ADMET) and Lipinski's rules were predicted by pKCSM online server (available at: https://biosig.lab.uq.edu.au/pkcsm/prediction). The outcome showed that the oil yield for seed oil extract, the specific gravity (0.93) and concentration (33%) was substantially greater. Our findings included a maximal zone of inhibition (23 mm), a minimum inhibitory concentration (MIC) of 80 µg/mL, and a minimum bactericidal concentration (MBC) of 170 µg/mL of cress oil against Staphylococcus aureus. The docking results indicated that the affinity score of Quercetin-3-O-glucosylgalactoside docked against pdb-id: 2XCS was 9.48, while RMSD 1.59 Å compared with the co-crystallized ligand showed an affinity score of -7.58 kcal/mol and RMSD 1.32 Å. Our findings suggest that Cress seed oil might be utilised to protect food from S. aureus infection that is resistant to antibiotics.