Investigating the potential compounds of Kalanchoe pinnata plant for the treatment of inflammation utilizing molecular docking and molecular dynamic simulation approach

This is the authors' abstract. We don't add key points for this paper.

Targeting cyclooxygenase-2 (COX-2) in therapeutic treatments is essential since it is a critical enzyme implicated in the inflammatory response. The goal of the research is to find tiny compounds that resemble natural medicinal possibilities that can reduce inflammation. Using extensive in silico drug design methods, such as molecular docking, physicochemical properties, and molecular dynamics (MD) modelling, we screened 78 phytocompounds that were taken from the IMPPAT database and isolated from Kalanchoe pinnata. After evaluating these drugs' binding affinities against COX-2 by molecular docking modelling, two interesting candidates were chosen for more investigation. After being evaluated for their physicochemical characteristics, these chosen compounds outperformed a reference substance. The stability of the protein-ligand complexes was next investigated using molecular dynamic simulations, which verified that IMPHY004388 and IMPHY004619 continued to have stable interactions with the COX-2 binding site. The amalgamated outcomes of molecular docking, physicochemical analysis, and MD simulations indicate that these two compounds have promise as prospective COX-2-targeting anti-inflammatory medicines.