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• W2801790772 abstract "Abstract Much of the recent excitement in the cancer immunotherapy approach has been generated by the recognition that immune checkpoint proteins, like the receptor PD-1, can be blocked by antibody-based drugs with profound effects. Promising clinical data have already been released pointing to the efficiency of the drug pembrolizumab to block the PD-1 pathway, triggering the T-lymphocytes to destroy the cancer cells. Thus, a deep understanding of this drug/receptor complex is essential for the improvement of new drugs targeting the protein PD-1. In this context, by employing quantum chemistry methods based on the Density Functional Theory (DFT), we investigate in silico the binding energy features of the receptor PD-1 in complex with its drug inhibitor. Our computational results give a better understanding of the binding mechanisms, being also an efficient alternative towards the development of antibody-based drugs, pointing to new treatments for cancer therapy." @default.
• W2801790772 created "2018-05-17" @default.
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• W2801790772 date "2018-01-30" @default.
• W2801790772 modified "2023-10-13" @default.
• W2801790772 title "Inhibition of the checkpoint protein PD-1 by the therapeutic antibody pembrolizumab outlined by quantum chemistry" @default.
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• W2801790772 doi "https://doi.org/10.1038/s41598-018-20325-0" @default.
• W2801790772 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/5789983" @default.
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• W2801790772 hasPublicationYear "2018" @default.
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