Wesam Alramadeen, Yu Ding, et al.
IISE Transactions on Healthcare Systems Engineering
Coronavirus disease 2019 (COVID-19) is an ongoing global pandemic, and there are currently no FDA-approved medicines for treatment or prevention. Inspired by promising outcomes for convalescent plasma treatment, the development of antibody drugs (biologics) to block SARS-CoV-2 infection has been the focus of drug discovery, along with tremendous efforts in repurposing small-molecule drugs. In the past several months, experimentally, many human neutralizing monoclonal antibodies (mAbs) were successfully extracted from plasma of recovered COVID-19 patients. Currently, several mAbs targeting the SARS-CoV-2's spike glycoprotein (S-protein) are in clinical trials. With known atomic structures of the mAb and S-protein complex, it becomes possible to investigate in silico the molecular mechanism of mAb's binding with S-protein and to design more potent mAbs through protein mutagenesis studies, complementary to existing experimental efforts. Leveraging today's superb computing power, we propose a fully automated in silico protocol for quickly identifying possible mutations in a mAb (e.g., CB6) to enhance its binding affinity for S-protein for the design of more efficacious therapeutic mAbs.
Wesam Alramadeen, Yu Ding, et al.
IISE Transactions on Healthcare Systems Engineering
Shashanka Ubaru, Lior Horesh, et al.
Journal of Biomedical Informatics
Christopher F. Beaulieu, John I. Clark, et al.
Magnetic Resonance in Medicine
Victor W. L. Ng, Julian M. W. Chan, et al.
Advanced Drug Delivery Reviews