An in silico study of the effects of chemical compounds in Petiveria alliacea leaf extract on inflammatory mediators

Background: Petiveria alliacea (P. alliacea) is a botanical species renowned for its bioactive compounds and is utilised for medicinal purposes worldwide. In Southwestern Nigeria, P. alliacea finds common application in herbal medicine to address diverse ailments, including diabetes due to chronic inflammation. Objective: This study investigates the drug-like molecular properties of chemical compounds in P. alliacea, targeting the interleukin one receptor (IL1R) and Tumor Necrosis Factor-alpha receptor (TNFAR). Method: The target binding of the P. alliacea chemical compounds was evaluated through drug-likeness tests on the SCFBIO server. All compounds found in P. alliacea adhere to Lipinski’s Rule of Five, classifying them as drug-like molecules. Employing molecular docking simulations on PyRx v9.9.0, the interaction dynamics between P. alliacea ligands and IL1R and TNFAR were simulated. Result: Among the compounds found in P. alliacea, namely astilbin and isoarborinol, emerge as potential candidates for IL1R and TNFAR protein inhibitors due to their notably elevated negative binding affinity values and involve Van der Waals, hydrogen and alkyl bond interactions. Then, a response was elicited that was marked by diminished oxidative stress and anti-inflammatory activity. Conclusion: P. alliacea has the potential to inhibit proinflammatory proteins, such as IL1R and TNFAR, due to its content, namely astilbin and isoarborinol.