Lung disease, such as asthma, chronic obstructive pulmonary disease and inflammatory lung disease, are treated with glucocorticoids. When glucocorticoids are administered, intravenously, or orally, then they might have caused numerous side effects. Therefore, inhalation drug administration technique is ideal method. The enhancement of drug delivery procedures on the lung surfactant is the main objective of this investigation. The current study uses the Langmuir experimental technique (In Vitro) and coarse-grained molecular dynamics simulation (In Silico) approach with the MARTINI force field to parameterize the glucocorticoid drug mometasone furoate. It is crucial for drug designers to have a thorough understanding of drug parameterization before investigating the interaction between drugs and lung surfactant. Herein, we explore how the MARTINI framework can be used to accurately parametrize mometasone furoate drug molecules and validate the drug parameterization procedure with the help of umbrella sampling molecular dynamics simulation. The partitioning behaviour and solvent properties have shown excellent agreement. Result from the improved molecular volume representation have been found by optimizing the bead structure until reaching a stable structure of the drug molecule. Langmuir experiment and atomic force microscopy results also illustrate that mometasone furoate concentrations less than 4.18% w/w might not strongly influence the physicochemical characteristics of the surfactant molecules representing the feasible concentration for pulmonary drug delivery. Beyond this range, mometasone furoate concentrations cause greater film fluidization that induces the surfactant film to collapse sooner, which is also verified by our in-silico study by calculating the drug cluster formation and compressibility analysis. The results of this investigation may be helpful for glucocorticoid drug development and delivery, which can be applied to comprehend how the drug interacts with lung surfactant monolayer or bilayer research and the determination of the optimal corticosteroid drug dosing.