Computer-aided design, syntheses, and ITC binding data of novel flavanone derivatives for use as potential inhibitors of the papain-like protease of COVID-19

Anna J. Sigmon, Eleanora Margulis, Christy George, Tatiana N. Laremore, Hamzah Al-Quaid, Julia Fecko, Neela H. Yennawar

Research output: Contribution to journalArticlepeer-review


The papain-like protease (PLpro) of SARS-CoV-2 (COVID-19) is a high-profile drug target for treating COVID-19 due to its critical role in making essential proteins crucial in viral replication and host immune sensing. The development of small molecule inhibitors of PLpro is an area of ongoing research and interest. To investigate the development of PLpro inhibitors, a series of novel flavanone derivatives were designed using in silico docking against the papain-like protease of COVID-19. The most promising targets were synthesized and structurally characterized by NMR and mass spectrometry. Using isothermal calorimetry studies, two synthesized derivatives were found to bind PLpro in the low micromolar to nanomolar range.

Original languageEnglish (US)
Article number101116
JournalResults in Chemistry
StatePublished - Dec 2023

All Science Journal Classification (ASJC) codes

  • General Chemistry

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