Antibacterial potential of Propolis: molecular docking, simulation and toxicity analysis

Area of Science:

• Microbiology
• Pharmacology
• Computational Chemistry

Background:

• Antibiotic resistance in pathogenic microbes is a critical global health issue.
• Natural compounds are being investigated as potential alternatives to conventional antibiotics.

Purpose of the Study:

• To evaluate the in silico and in vitro antibacterial efficacy of natural ligands against bacterial pathogens.
• To assess the potential of Propolis Neoflavanoide 1 as a therapeutic agent against antibiotic-resistant bacteria.

Main Methods:

• Molecular docking and molecular dynamic (MD) simulations were employed for in silico analysis.
• In vitro antimicrobial activity was assessed using zone of inhibition assays.
• Acute toxicity (oral, dermal) was evaluated for the tested ligands.

Main Results:

• Propolis Neoflavanoide 1 displayed significant binding energy against Gram-positive bacteria in molecular docking (-7.1 to -7.2 kcal/mol).
• Propolis Neoflavanoide 1 and Ciprofloxacin (standard drug) showed minimal acute toxicity compared to other ligands.
• In vitro studies confirmed Propolis Neoflavanoide 1's antimicrobial activity, with increased zones of inhibition against Gram-positive bacteria (p < 0.005).

Conclusions:

• Propolis Neoflavanoide 1 demonstrates promising antibacterial efficacy against Gram-positive bacteria.
• The compound exhibits favorable toxicity profiles and stability, supported by in silico and in vitro data.
• Propolis Neoflavanoide 1 presents a viable natural alternative for combating antibiotic resistance.