Extensive Molecular Dynamics of Chlorproguanil Molecule in Different Environments
Abstract:
This research explores the molecular dynamics of the Chlorproguanil molecule across various environments through computational simulations. The objective is to gain insights into the molecule's behavior under different conditions, which is essential for optimizing its pharmacological efficacy. In this research, comprehensive molecular dynamics (MD) simulations were performed using Gaussian 03W software to analyze the structural and dynamic character istics of the Chlorproguanil molecule in three different environments: water, methanol, and gas. The aim was to investigate how the polarity of solvents affects the conformational stability, interaction profiles, and potential phar macokinetic properties of the molecule, particularly related to its use as an antimalarial agent. The findings indicate that Chlorproguanil is significantly sensitive to environmental changes, with the aqueous setting fostering the most stable and compact molecular conformation. This is linked to the reinforced hydrogen bonding network and beneficial electrostatic interactions between the mol ecule and water molecules. Methanol showed moderate stabilization effects, while the gas condition resulted in greater structural deviations and decreased intra-molecular cohesion. The comparative evaluation highlights that polar solvents, especially water, considerably enhance the molecular stability and interaction energetics of Chlor proguanil, indicating a better pharmacodynamic profile in physiological conditions. These results offer crucial in sights into how Chlorproguanil's molecular behavior depends on its environment, which has significant implications for its bioavailability and therapeutic effectiveness. Additionally, the study emphasizes the value of molecular dy namics simulations in the early assessment of drugs, providing a computational framework for refining drug candi dates based on their responses to different environments. The simulations shed light on structural changes, binding behaviors, and interaction energies, particularly in relation to its potential antimalarial activity. The results reveal significant conformational flexibility and adaptive interactions influenced by the surrounding medium, which could guide future drug design and delivery strategies.
