Structure-guided drug repurposing and dynamics simulation reveal anti-viral candidates for Bourbon virus
Israr Hussain, Itazaz Ul Haq, Muhammad Rahiyab, Junaid Ali Khan, Rooh Ullah, Syed Shujait Ali, Hassan Sher, Arshad Iqbal
Topics & Concepts
Virtual screeningDruggabilityDrug repositioningComputational biologyDrug discoveryDrugDocking (animal)RepurposingChemistryPharmacologyNatural productTransmembrane proteinMolecular dynamicsPlasma protein bindingCoronavirusDrug interactionToxicityDrug developmentPharmacokineticsVirusBioinformaticsApproved drugTransmembrane domainADMEBiologyHigh-throughput screeningBinding siteTransporterSevere acute respiratory syndrome coronavirus 2 (SARS-CoV-2)Small moleculeViral Infections and Outbreaks ResearchInfluenza Virus Research StudiesBacteriophages and microbial interactions