Introduction: The increase in multi-resistant bacteria poses a global threat to public health and requires alternative strategies. One of these multidrug-resistant bacteria is the opportunistic Gram-negative pathogen Pseudomonas aeruginosa. Cinnamon, a widely used spice, contains bioactive compounds such as trans-cinnamaldehyde, which holds promise as a natural antibacterial agent due to its chemical properties. While the high attrition rate is a major obstacle in the development of antibiotics, advances in computational biology and chemistry offer exciting opportunities. By streamlining candidate selection and developing targeted antibacterial agents, these tools can significantly accelerate the discovery of effective new antibiotics against multi-drug-resistant bacteria and ensure that humanity stays one step ahead of the rapid evolution of antibiotic resistance.
Methods: The pharmacokinetic properties, pharmacological potential, and bioavailability of trans-cinnamaldehyde were investigated computationally using the SwissADME tool. The topological surface of the receptor protein was investigated using CASTp, while the molecular modelling simulations were carried out using the AutoDock Vina tool. These modelling simulations were performed in triplicate, and the resulting models were analyzed to determine binding affinity and key interaction patterns. The tools used for this purpose were UCSF Chimaera, PyMol, and DS Visualiser.
Results: Docking simulations showed that trans-cinnamaldehyde has a binding affinity for the active sites of key proteins in Pseudomonas aeruginosa. The compound demonstrated consistent interaction patterns, indicating a possible disruption of bacterial integrity. These results suggest that trans-cinnamaldehyde can effectively inhibit essential functions of Pseudomonas aeruginosa.
Conclusions: The use of a computational approach in biology and chemistry can facilitate access to resources for the development of new antibiotics. Confirmation of the potential of trans-cinnamaldehyde as an antibacterial agent against Pseudomonas aeruginosa requires in vitro testing to determine its efficacy.
