In Silico Prediction and Screening of Potential Immunomodulators Using Autodock Vina

The recent drug discovery emphasizes new targets, compound efficiency, and safety in pharmacological models. The main objective of the study is to identify the immunemodulatory potential of Pimpinella anisum phytoconstituents using in silico approach. With the provision of autodock vina, we consider a protein–ligand interaction approach to drug discovery based on the screening of small molecules and a protein at the atomic level. Position and orientation of ligand and binding affinities are basic steps in docking. The current protocol encompasses, ligand selection, protein preparation, target, ligand optimization, analysis of target active binding sites, and binding affinity. Pharmacokinetic parameters were evaluated using SwissADME and drug likeness by using Lipinski’s rules. The present study, anethole, anisaldehyde, trans-anethole, cisanethole, estragole, and linalool were docked with nitric oxide (NOs). Molecular docking exposed the remarkable binding affinity between − 9.4 and − 5.9 kcal/mol. Author conclude that, bioactive compounds from Pimpinella anisum can be used as immunemodulatory agents.