Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase
Frey KM, Bertoletti N, Chan AH, Ippolito JA, Bollini M, Spasov KA, Jorgensen WL, Anderson KS. Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase. Frontiers In Molecular Biosciences 2022, 9: 805187. PMID: 35237658, PMCID: PMC8882919, DOI: 10.3389/fmolb.2022.805187.Peer-Reviewed Original ResearchCrystal structureStructure-based drug designKey interactionsNon-nucleoside inhibitorsMolecular dynamics simulationsStructure-activity relationshipsCompound classesAttractive drug targetDrug designActivity relationshipsAdditional complexesDynamics simulationsStructural studiesNon-nucleoside binding sitePocket of RTComplexesNon-nucleoside reverse transcriptase inhibitor nevirapineRT crystal structuresStructureDrug targetsBinding sitesAntiviral dataHIV-1 reverse transcriptaseCompoundsReverse transcriptase inhibitor nevirapine