In silico and In vitro Analysis of Antimicrobial Properties of Crude Compounds Extracted from Selenicereus undatus Peel

Aims: The aim of the study is to extract antimicrobial compounds from dragon fruit peel and analyze its activity using in vitro and in silico techniques to produce a potential therapeutic agent for diseases like food poisoning.

Study Design: In vitro studies followed by the analysis using in vitro techniques like docking and molecular dynamic simulation.

Place and Duration of Study: Department of Biotechnology, (S8-group 15) Final year biotechnology students of Sahrdaya College of Engineering and Technology, Kodakara, Thrissur, Kerala, India, between March 2023 and May 2024.

Methodology: Extraction of bioactive compounds was performed. Antimicrobial activities were analyzed using well diffusion techniques and the result was mainly observed for Bacillus cereus. The proteins and active sites of bacteria were used for docking against the ligands or compounds present in the extracted solution of dragon fruit peel, and the results were analyzed. Also, molecular dynamic simulation and toxicity prediction were performed and using the results obtained a new product with medicinal value is proposed completely made or manufactured from a waste product making this a sustainable idea.

Results: In vitro, the antimicrobial activity of the crude extract was analysed by using the agar well diffusion method. Bacillus cereus shows more inhibition towards the extract. Target active sites and ligands are listed for molecular docking and the complex with highest binding energy is screened using SwissADME and from the results obtained molecular dynamic simulation is performed.

Conclusion: This work shows the antimicrobial activity of the compounds present in dragon fruit peels against Bacillus cereus, a foodborne pathogen. After molecular docking, SwissADME and molecular dynamic simulation, the interactions, affinity, and stability of the ligand target complexes are known, which leads to the development of innovative healthcare solutions.