Molecular Dynamics Simulation of Favipiravir Adsorption Behavior on Natural Zeolites

During the coronavirus epidemic, Favipiravir was identified as a potentially effective treatment if administered in the correct dosage, even though it may have biodegradability effects. In contrast to the majority of studies that aim to identify a suitable carrier for drugs like this one, our focus in this study was on developing an environmentally friendly and safe adsorbent that could effectively gather and absorb excess amounts of the drug from the surrounding environment, without posing a risk to human health. For this purpose, molecular dynamics simulation has been applied to investigate Heulandite family zeolites (Heulandite and Clinoptilolite differing in Si/Al content) adsorption capacity of Favipiravir acting as both a potential treatment candidate for COVID-۱۹ and the pharmaceutical environmental pollutant using Materials Studio package. The Heulandite zeolite structure was taken from the package database and its substitutions were carried out according to Lowenstein's and Dempsey's rules to create Clinoptilolite unit cell. The simulations are performed in the constant-volume constant-temperature (NVT) ensemble. Respectively, adsorption energy values of -۸۳.۹۹ and -۶۸.۳۳ kcal/mol were obtained for the Heulandite and Clinoptilolite-based structures following the adsorption of the initial drug. These values indicate that obtained compounds are suitable adsorbents for removing unwanted Favipiravir drug emitted in the environment. To illustrate the diffusion of the drug within the framework structure, mean-squared displacement (MSD) calculations were utilized, revealing that Favipiravir had a greater propensity to diffuse through the Heulandite pore network in comparison to Clinoptilolite.

کلیدواژه ها:

Molecular dynamics simulation ، Heulandite ، Clinoptilolite ، Favipiravir ، Adsorption energy