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Computational repurposing approach for targeting the critical spike mutations in B.1.617.2 (delta), AY.1 (delta plus) and C.37 (lambda) SARS-CoV-2 variants using exhaustive structure-based virtual screening, molecular dynamic simulations and MM-PBSA methods

Maryam Ebrahimi, Leila Karami, Mahdi Alijanianzadeh

2022Computers in Biology and Medicine15 citationsDOIOpen Access PDF

Topics & Concepts

Virtual screeningDruggabilityDrug repositioningDocking (animal)Molecular dynamicsComputational biologySevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)CoronavirusChemistryBioinformaticsBiologyMedicinePharmacologyCoronavirus disease 2019 (COVID-19)DrugDiseaseBiochemistryInfectious disease (medical specialty)GeneComputational chemistryNursingPathologyComputational Drug Discovery MethodsCancer therapeutics and mechanismsSARS-CoV-2 and COVID-19 Research
Computational repurposing approach for targeting the critical spike mutations in B.1.617.2 (delta), AY.1 (delta plus) and C.37 (lambda) SARS-CoV-2 variants using exhaustive structure-based virtual screening, molecular dynamic simulations and MM-PBSA methods | Litcius