Exploring the Binding Interaction of Active Compound of Pineapple against Foodborne Bacteria and Novel Coronavirus (SARS-CoV-2) Based on Molecular Docking and Simulation Studies

• Published in: Nutrients 2022-07, Vol.14 (15), p.3045
• Main Authors: Abuzinadah, Mohammed F., Ahmad, Varish, Al-Thawdi, Salwa, Zakai, Shadi Ahmed, Jamal, Qazi Mohammad Sajid
• Format: Article
• Language: English
• Subjects: antibacterial; Antiinfectives and antibacterials; Bacteria; Bacterial diseases; Biocompatibility; bromelain; Coronaviruses; COVID-19; Crystal structure; Disease transmission; DNA biosynthesis; docking studies; E coli; Energy; Enzymes; Foodborne pathogens; Genetic algorithms; Gonorrhea; Hydrogen bonding; Hydrogen bonds; Hydrophobicity; Immune system; Infections; Ligands; Medical research; membrane protein; Molecular docking; Molecular dynamics; molecular dynamics simulation; Natural resources; Nutritional status; Pandemics; Pathogens; Pineapples; Pneumonia; Protein biosynthesis; Protein synthesis; Proteins; Severe acute respiratory syndrome; Severe acute respiratory syndrome coronavirus 2; Simulation; Toxicity; Viruses
• ISSN: 2072-6643; 2072-6643
• DOI: 10.3390/nu14153045

Natural resources, particularly plants and microbes, are an excellent source of bioactive molecules. Bromelain, a complex enzyme mixture found in pineapples, has numerous pharmacological applications. In a search for therapeutic molecules, we conducted an in silico study on natural phyto-constituent bromelain, targeting pathogenic bacteria and viral proteases. Docking studies revealed that bromelain strongly bound to food-borne bacterial pathogens and SARS-CoV-2 virus targets, with a high binding energy of −9.37 kcal/mol. The binding interaction was mediated by the involvement of hydrogen bonds, and some hydrophobic interactions stabilized the complex and molecular dynamics. Simulation studies also indicated the stable binding between bromelain and SARS-CoV-2 protease as well as with bacterial targets which are essential for DNA and protein synthesis and are required to maintain the integrity of membranous proteins. From this in silico study, it is also concluded that bromelain could be an effective molecule to control foodborne pathogen toxicity and COVID-19. So, eating pineapple during an infection could help to interfere with the pathogen attaching and help prevent the virus from getting into the host cell. Further, research on the bromelain molecule could be helpful for the management of COVID-19 disease as well as other bacterial-mediated diseases. Thus, the antibacterial and anti-SARS-CoV-2 virus inhibitory potentials of bromelain could be helpful in the management of viral infections and subsequent bacterial infections in COVID-19 patients.