Identification of Effective Phytocompounds from the Indian Medicinal Plants for the Treatment of Jaundice using In silico Studies

Abstract

The presence of higher levels of bilirubin in the blood is indicative of Jaundice. Unconjugated bilirubin is delivered to the liver via binding to albumin. This research aimed to find effective phytocompounds from Indian medicinal plants that could help in mitigating Jaundice. IMPPAT and PubChem databases were used to determine the 3D structure of phytocompounds. SwissADME was used to test the Lipinski rule of five for all phytocompounds. The PDB database was used to retrieve the target protein's 3D structure. PyRx was used to conduct the docking experiments, and Discovery Studio 2021 was used to evaluate the results. According to the findings, the binding affinity of Cadabicine, Voruscharin, Triptotritepenic acid A, Stigmasta-5,22-dien-3-ol and Sitogluside was -9.2, -8.9, -8.7, -8.4 and -8.1 Kcal/mol, respectively. Toxicity tests were performed on the best-interacted phytocompounds, and the results revealed that the compounds were extremely safe. Hence, the present study concludes that Cadabicine from Crataeva nurvala, Voruscharin from Calotropis procera and Triptotriterpenic acid A from Abrus precatotius may have a potential effect in the treatment of Jaundice.