In silico targeting of osmoporin protein of Salmonella to identify anti-Salmonellosis phyto-compounds

Abstract

Salmonella enterica serotype typhi is a gram-negative, rod-shaped bacterium, and has flagella with the human body as its only reservoir. Typhoid fever was found to cause 21.7 million illnesses and 216,000 fatalities worldwide in 2000, and the International Vaccine Institute estimated 11.9 million cases and 129,000 deaths in low- and middle-income countries in 2010. More than 10 million patients were infected with S. typhi each year and the mortality rate is associated with more than 0.1 million patients. Moreover, it is also associated with drug resistance globally which makes the disease more dreadful. Other than antibiotics, various flavonoids showed medicinal effects against many diseases including S. typhi infection. Flavonoids are a type of plant bioactive metabolite that have potential medicinal efficacy. The goal of this study was to see if certain flavonoids (ellagic acid, eriodictyol, and naringenin) could interact with the outer membrane of osmoporin (PDB ID: 3uu2) receptor in Salmonella and helps in inhibiting its growth. To look for probable ligand-receptor binding relationships, we used Pyrxmolecular docking software. The molecular docking results were analyzed using the Biovia discovery studio visualizer. The current study discovered that selected plant-based compounds interacted with an outer membrane of the osmoporin receptor, resulting in minimization of energy in the range of-6.6 to -7.8 Kcal/mol.

In silico targeting enterotoxin from Staphylococcus aureus with selected flavonoids: Hope for the discovery of natural anti-mastitis agents

“…Recently, computational docking has gained popularity as a tool for drug creation (Tuli et al, 2021a;Tuli et al, 2021b;Tuli et al 2022). In silico docking is cost-effective and relatively takes less time for drug designing.…”

“…Kurjog et al (2018) reported that natural antitoxin compounds such as 28-Norolean-12-en-3-one and Betulin might give an effective treatment against S.aureus (Kurjogi et al 2018). Moreover, phytochemicals extracted from medicinal plants might act as potential drugs against diseases like Covid-19 and typhoid (Bansal et al 2022;Tuli et al 2022). Somehow, our results agree with the previous study of Emran et al (2015) those who reported luteolin from Bacopa monnier had the highest binding score for penicillin-binding protein from S.aureus (Emran et al 2015).…”