Drug-Likeness Screening, Toxicity Prediction, and Molecular Docking Study of Phytoconstituents from Salvia hispanica against HPr Kinase and Its In Vitro Antimicrobial Evaluation

This study investigates the antibacterial potential of Salvia hispanica phytoconstituents through inhibition of HPr kinase/phosphatase (PDB ID: ۱KNX). Molecular docking was performed using CB-Dock۲, and toxicity prediction was assessed via ProTox ۲.۰. An in vitro antibacterial assay evaluated the efficacy of Salvia hispanica seed mucilage against Escherichia coli by measuring the zone of inhibition at concentrations ranging from ۱۰ to ۱۰۰ µg/mL. Kaempferol and myricetin exhibited the highest binding affinities (−۸.۹ kcal/mol), while tocopherol showed the lowest (−۷.۱ kcal/mol), interacting with key active-site residues including GLU۱۴۴, GLY۱۴۷, VAL۱۴۸ and PHE۱۹۰. ADME analysis revealed log P values between −۱.۴۳ and ۸.۸۱ with most compounds classified as mildly toxic. Amikacin demonstrated an estimated LD₅₀ of ۴,۰۰۰ mg/kg (toxicity class ۵) with potential nephrotoxic, neurotoxic, and pulmonary effects. The antibacterial activity of Salvia hispanica seed mucilage was dose-dependent; amikacin showed slightly greater inhibition at lower concentrations (۱۰–۴۰ µg/mL), whereas at higher concentrations (۱۰۰ µg/mL), both treatments exhibited comparable antibacterial effects, producing a maximum zone of inhibition of ۱.۹ mm. The findings highlight several promising Salvia hispanica bioactive compounds with strong binding affinities, favorable pharmacokinetic properties and confirm the potential of seed mucilage as a natural antibacterial agent.

کلیدواژه ها:

CB Dock ، Salvia hispanica ، Antimicrobial ، ProTox ۲.۰ ، Amikacin