Theoretical investigation of interaction between hydroxypropyl-β-cyclodextrin and hydroxychloroquine

Abstract

At the end of 2019, there was an outbreak with symptoms similar to SARS in the People's Republic of China caused by the SARS-CoV-2 virus. The massive spread of the virus, including in Indonesia, caused the WHO to issue a pandemic status. One alternative to reducing COVID-19 patients is to use existing drugs until a vaccine is found and ready for use. Currently, hydroxychloroquine has been widely researched as a candidate for anti-COVID-19 medicines, which has now entered the clinical trial stage. However, the solubility of hydroxychloroquine in water is so small that it impacts its low bioavailability in the human body. One way to increase hydroxychloroquine's solubility in water is through the formation of a stable inclusion complex with hydroxypropyl-β-cyclodextrin. In this research, a molecular docking study and semiempirical quantum method were conducted to investigate the interaction between hydroxypropyl-β-cyclodextrin and hydroxychloroquine. The molecular docking study results and semiempirical quantum method show that hydroxypropyl-β-cyclodextrin and hydroxychloroquine form stable inclusion complex. The solubility of hydroxychloroquine in aqueous solution can be enhanced by forming an inclusion complex with hydroxypropyl-β-cyclodextrin. © 2021 Author(s).