Cao, Yan published the artcileCoronene surface for delivery of Favipiravir: Computational approach, Safety of Coronene, the publication is Inorganic Chemistry Communications (2022), 109133, database is CAplus.
Delivery of pharmaceutical compounds has been always an important issue to be solved by appropriate methodologies. In this regard, coronene surface was investigated in this work for possible delivery of favipiravir (FAV) as a well-known drug for medication of COVID-19 pandemic. To this aim, d. functional theory (DFT) calculations were performed to explore surfaces of two representative carbon coronene (C) and boron nitride coronene (BN) models for adsorption of FAV drug. Consequently, complex formations of FAV@C and FAV@BN were examined using the computed mol. and at. parameters. The results indicated that the FAV could interact with both of C and BN surfaces, but with better favorability of FAV@BN complex formation in comparison with FAV@C complex formation. Addnl., mol. orbitlas features indicated that the electronic behavior of FAV@BNC complex could be close to the original FAV in contrast with the results of FAV@CC complex. The evaluated diagrams of d. of states (DOS) showed benefit of the employed models for sensor applications. The obtained features of quantum theory of atoms in mol. (QTAIM) affirmed formations interactions between substances and their strengths. Finally, FAV@BN complex was proposed as proper compound for further investigations of drug delivery processes.
Inorganic Chemistry Communications published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C24H12, Safety of Coronene.
Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia