Scientific Validation of Flavonoids for Effective Management of Pancreatitis: In-Silico Molecular Docking

Abstract

When someone develops pancreatitis, their pancreas swells up in inflammation. Pancreatic damage happens when the digestive enzymes are activated before they are discharged into the small intestine and begin attacking the pancreas. There are two types of pancreatitis: acute and chronic. Alcohol consumption and gallstones are just two of the numerous potential causes of pancreatitis. Plant medicine is an effective way to cure pancreatitis. Citrus flavonoids may offer promising bioactive molecules for treating metabolic disorders, according to some research. Hesperidin is widely consumed in the Western diet in this regard, mostly through the consumption of orange juice. Furthermore, since refined hesperidin is easily extracted or produced and is highly purified industrially, it is inexpensively available commercially. The Western diet contains little eriodictoyl, which is mostly found in lemons and is commercially available. Method: In the current work, NF-kβ receptor inhibitors were sought after using a molecular docking approach. The binding was determined by the Auto Dock software utilizing a grid-based docking method. Compounds' 2D structures were constructed using the chem sketch, converted to 3D, and then energetically reduced up to an arms gradient of 0.01. (MMFF). Result: Hesperetin and Eriodictoyl found to be effective anti-pancreatitis agent effectively binds to be target protein NF-kβ receptor with binding energy -6.9 & -6.7 kcalmol-1 for hesperetin & eriodictoyl respectively. Conclusion: It was discovered through a computationally based docking analysis that both lead compounds exhibit strong NF-KB receptor inhibiting effects. The results demonstrated a promising docking score and lead molecule's pattern of binding to the target protein's active region with strong covalent bonding. The synergistic impact of hesperetin & eriodictoyl is ability to heal pancreatitis.