evaluation of extraction of sulfonamide antibiotics by fabrication of α-, β- and γ- cyclodextrin-mediated inclusion complex using molecular docking studies

Abstract: the overuse of antibiotics by humans and/or their presence in the environment is considered a serious threat to humans. the entry of these substances into water sources has caused pollution of plants, soil, and animals and has created problems for public health [1-2]. in addition, antibiotics are not completely eliminated in the treatment process and can eventually be released into open water, making microorganisms resistant in the environment. these compounds in nanograms and micrograms can also be stored in the body of animals, poultry, and plants and cause disease for humans and animals [3]. therefore, it is necessary to control the use of antibiotics carefully and thoroughly controlled. in this study, an attempt was made to evaluate the ability of α, β, and γ-cyclodextrin (cd) in extracting 5 sulfonamides by using host-guest inclusion complexation. according to previous studies, the extraction and pre-concentration of these compounds in aqueous media by cyclodextrin-mediated inclusion complex has not been done so far. therefore, the computational molecular docking method was used to evaluate guest-host interactions to achieve the ability of cd in the extraction of these compounds and to avoid wasting time and cost. docking analysis revealed that conventional hydrogen bond and hydrophobic interactions play important roles in the inclusion complex. the modeling experiments helped find the best relative orientation of molecules into the cyclodextrin cavity. from the proposed conformations, the model with the lowest level of connection energy was selected and compared. the results showed the cavity of cyclodextrin type β was the best, and type α was the worst host to create an inclusion complex.