In-silico Assessment of Potent Immunomodulators from Pimpinella anisum and its Antioxidant Potential

Abstract

New targets, effective substances, and safety in pharmacological models are highlighted by recent drug development. The study’s primary goal is to use an in-silico technique to determine the immunomodulatory potential of phytoconstituents from Pimpinella anisum. Several computer aided tool were utilized for in-silico. autodock vina is major free tool utilized to examine a drug discovery strategy based on the atomic-level screening of small compounds and proteins and protein-ligand interactions. Basic docking phases include ligand position, orientation, and binding affinities. The current methodology includes ligand choice, protein prep, target, ligand optimisation, target active binding site analysis, and binding affinity. SwissADME was used to assess the pharmacokinetic parameters, and Lipinski’s “rules” were used to assess drug similarity. In the current research paper six ligands such as P-anisaldehyde, trans-anethole, cis-anethole, estragole, and linalool were dock against two proteins 1M48 and 1P9M. Molecular docking studies suggest strong binding affinity between -6.9 to -4.2 in case on 1M48 and -6.2 to -4.7 in case of 1P9M. Further antioxidant potential of P. anisum using several solvents was determined. In-vitro antioxidant study and in-silico screening suggested that P. anisum ethanolic extract can be contributed in immunomodulation