Behaviours of antiviral Oseltamivir in different media: DFT and SQMFF calculations.

ABSTRACT: The synthetic cyclohexenecarboxylate ester antiviral Oseltamivir (O) have been theoretically studied by B3LYP/6-311 +  + G** calculations to estimate its reactivity and behaviour in gas and aqueous media. The most stable structure obtained in above media is consistent with that reported experimental for Oseltamivir phosphate. The solvation energy value of (O) in aqueous media is between the predicted for antiviral Idoxuridine and Ribavirin. Besides, (O) containing a NH₂ group and NH group reveals lower solvation energy compared with other antiviral agents with an NH₂ group, such as Ribavirin, Cidofovir, and Brincidofovir. Atomic charges on N and O atoms in acceptors and donor groups reveal different behaviours in both media, while the natural bond orbital (NBO) studie

SUBMITTER: Vakili M 

PROVIDER: S-EPMC8608578 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature