Theoretical Investigation on Atomic Interaction of T-Anethole Drug – Hormone Receptors: Molecular Dynamics Approach

Abstract

Background: The atomic interactions between hormone receptors and drugs are a fascinating area of study that holds great promise for the development of novel gastrointestinal therapeutic interventions. By understanding the structural basis of these interactions, researchers can design drugs with improved efficacy and reduced side effects. Objectives: In the current research, we used molecular dynamics simulations (MDS) to predict atomic interactions between the t-anethole drug and target hormone receptors (6KS0 adiponectin, 6HSE ghrelin, 8DHA leptin, and 7X9C neuropeptide Y). Methods: For this purpose, designed atomic structures were equilibrated at STP conditions under NVT/NVE ensembles. The equilibrium phase of samples was detected by the convergence of kinetic and total energies over simulation time (10 ns - 100 ns). After detecting the equilibrium phase, the atomic interaction between the drug and target receptors was introduced by implementing a micro-canonical ensemble. Numerically, the binding energy between the drug and hormone receptors converged to 0.24, 0.17, 0.22, and 0.19 kcal/mol, respectively. The binding energies represent the strength of the interaction between a drug and its receptor, affecting drug binding affinity, duration of action, and efficacy. Results: Simulation numerical results predicted that the t-anethole drug and adiponectin receptors attracted with more intensity, and this procedure caused the drug delivery to occur with more intensity. Conclusions: This study underscores the promise of trans-anethole (TA) as a natural therapeutic compound for enhancing metabolic health by influencing adiponectin signaling pathways. Additional experimental validation is essential to substantiate these computational predictions and to assess the clinical implications of TA in the context of metabolic disorders, particularly concerning insulin resistance and obesity.