2017
From in silico hit to long-acting late-stage preclinical candidate to combat HIV-1 infection
Kudalkar SN, Beloor J, Quijano E, Spasov KA, Lee WG, Cisneros JA, Saltzman WM, Kumar P, Jorgensen WL, Anderson KS. From in silico hit to long-acting late-stage preclinical candidate to combat HIV-1 infection. Proceedings Of The National Academy Of Sciences Of The United States Of America 2017, 115: e802-e811. PMID: 29279368, PMCID: PMC5789948, DOI: 10.1073/pnas.1717932115.Peer-Reviewed Original ResearchConceptsHIV-1 drugsDrug-resistant HIV-1 strainsHIV-1 drug-resistant strainsPreclinical candidateDrug-resistant HIV-1HIV-1-infected T cellsDaily treatment regimensActive antiretroviral therapyT cell lossSynergistic antiviral activityHIV-1 infectionAnti-HIV-1 agentsCombination drug regimensHIV-1 strainsMajor therapeutic challengeHIV-1 pandemicPlasma drug concentrationsDrug-resistant strainsVivo pharmacokinetic behaviorAntiretroviral therapyDrug regimensTherapeutic challengeViral loadTreatment regimensSingle dose
2011
Computationally-Guided Optimization of a Docking Hit to Yield Catechol Diethers as Potent Anti-HIV Agents
Bollini M, Domaoal RA, Thakur VV, Gallardo-Macias R, Spasov KA, Anderson KS, Jorgensen WL. Computationally-Guided Optimization of a Docking Hit to Yield Catechol Diethers as Potent Anti-HIV Agents. Journal Of Medicinal Chemistry 2011, 54: 8582-8591. PMID: 22081993, PMCID: PMC3258498, DOI: 10.1021/jm201134m.Peer-Reviewed Original Research
2010
Optimization of N-benzyl-benzoxazol-2-ones as receptor antagonists of macrophage migration inhibitory factor (MIF)
Hare AA, Leng L, Gandavadi S, Du X, Cournia Z, Bucala R, Jorgensen WL. Optimization of N-benzyl-benzoxazol-2-ones as receptor antagonists of macrophage migration inhibitory factor (MIF). Bioorganic & Medicinal Chemistry Letters 2010, 20: 5811-5814. PMID: 20728358, PMCID: PMC2939296, DOI: 10.1016/j.bmcl.2010.07.129.Peer-Reviewed Original ResearchConceptsMacrophage migration inhibitory factorCytokine macrophage migration inhibitory factorMigration inhibitory factorHuman synovial fibroblastsReceptor CD74Receptor antagonistSynovial fibroblastsInhibitory factorAdditional studiesERK1/2 phosphorylationCell proliferationTautomerase activityAntagonistPotent inhibitorBinding assaysInhibitorsAssaysInflammationCD74
2009
In Silico Improvement of β3-Peptide Inhibitors of p53•hDM2 and p53•hDMX
Michel J, Harker EA, Tirado-Rives J, Jorgensen WL, Schepartz A. In Silico Improvement of β3-Peptide Inhibitors of p53•hDM2 and p53•hDMX. Journal Of The American Chemical Society 2009, 131: 6356-6357. PMID: 19415930, PMCID: PMC2754742, DOI: 10.1021/ja901478e.Peer-Reviewed Original Research