SARS-CoV-2 main protease (3CLpro) interaction with acyclovir antiviral drug/methyl-β-cyclodextrin complex: Physiochemical characterization and molecular docking

Sonaimuthu Mohandoss,Ramaraj Sukanya,Sivarasan Ganesan,Fatemah H. Alkallas,Amira Ben Gouider Trabelsi,Fedor V. Kusmartsev,Kuppu Sakthi Velu,Thambusamy Stalin,Huang-Mu Lo,Yong Rok Lee

Journal of Molecular Liquids（2022）

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摘要

•Mβ-CD:AVR inclusion complexation has been investigated in solution and solid states.•Solid Mβ-CD:AVR inclusion complexes were prepared by four different methods.•Mβ-CD:AVR complex shows higher encapsulation efficiency and drug loading content.•Mechanism of Mβ-CD:AVR/SARS-CoV-2 (3CLPro) was supported by docking studies.

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关键词

COVID-19,Antiviral drug,Mβ-CD,Inclusion complex,SARS-CoV-2 (3CLPro) inhibitor,In silico

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