Structure-based drug designing and immunoinformatics approach for SARS-CoV-2
Pritam Kumar Panda, N. Arul Murugan, Paritosh Patel, Suresh K. Verma, Wei Luo, Horst‐Günter Rubahn, Yogendra Kumar Mishra, Mrutyunjay Suar, Rajeev Ahuja
Abstract
), and the SARS-CoV-2 receptor binding domain (RBD)-angiotensin-converting enzyme 2 (ACE2) complex of SARS-CoV-2. PC786, an antiviral polymerase inhibitor, showed enhanced binding affinity to all the targets. Furthermore, the postfusion conformation of the trimeric S protein RBD with ACE2 revealed conformational changes associated with PC786 drug binding. Exploiting immunoinformatics to identify T cell and B cell epitopes could guide future experimental studies with a higher probability of discovering appropriate vaccine candidates with fewer experiments and higher reliability.
Topics & Concepts
DrugComputational biologySevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Sars virusComputer scienceCoronavirus disease 2019 (COVID-19)MedicineVirologyPharmacologyBiologyPathologyInfectious disease (medical specialty)Diseasevaccines and immunoinformatics approachesComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 Research