MEDICINAL CHEMISTRY GROUP

QMPrincipal Researcher:

Mariela Bollini, Ph. D.
T: +54 11 4899-5500 int 5622
E: mariela.bollini@cibion.conicet.gov.ar

 

ACTIVITIESGNA
Our main goal is the design and synthesis of antiviral agents. We employ computational approaches as a starting point of the drug discovery process. We use virtual screening and de novo design to identify molecular “hits”. Synthesis and optimization of the most promising leads are performed in our laboratory and the biological testing is pursued by specialist-collaborators.
Currently, we are seeking for entry inhibitors of viruses belonging to the Flaviviridae family such as dengue, zika and bovine viral diarrhea viruses, and the Togaviridae family such as chikungunya virus.

GROUP MEMBERS
Emilse Leal – Ph. D. candidate
Leandro Battini – Ph.D. candidate
Gabriela Araceli Fernández Ph.D. – Postdoc

SELECTED PUBLICATIONS – Full list of publications

“Discovery of Novel Bovine Viral Diarrhea Inhibitors Using Structure-Based Virtual Screening on the Envelope Protein E2”
Mariela Bollini *, Emilse S. Leal , Natalia S. Adler, María G. Aucar , Gabriela A. Fernández , María J. Pascual, Fernando Merwaiss, Diego E. Alvarez and Claudio N. Cavasotto*
Frontiers in Chemistry (2018)

“Structure-based drug design for envelope protein E2 uncovers a new class of bovine viral diarrhea inhibitors that block virus entry”
María José Pascual, Fernando Merwaiss, Emilse Leal, María Eugenia Quintana, Alejandra V. Capozzo, Claudio N. Cavasotto, Mariela Bollini, Diego E. Alvarez
Antiviral Research in press (2017) DOI: 10.1016/j.antiviral.2017.10.010

“Discovery of novel Dengue virus entry inhibitors via a structure-based approach”
Emilse S. Leal, M. Gabriela Aucar, Leopoldo G. Gebhard, Nestor G. Iglesias, María J. Pascual, Juan J. Casal, Andrea V. Gamarnik, Claudio N. Cavasotto, Mariela Bollini
Bioorganic & Medicinal Chemistry Letters in press (2017) DOI: doi.org/10.1016/j.bmcl.2017.06.049

“Potent Inhibitors Active against HIV Reverse Transcriptase with K101P, a Mutation Conferring Rilpivirine Resistance.”
William T Gray, Kathleen M. Frey, Sarah B. Laskey, Andrea C. Mislak, Krasimir A. Spasov, Won-Gil Lee, Mariela Bollini, Robert F Siliciano, William L Jorgensen, and Karen S. Anderson. ACS Medicinal Chemistry Letters 6 (10) (2015) 1075-1079

“Extension into the entrance channel of HIV-1 reverse transcriptase – crystallography and enhanced solubility”
Mariela Bollini; Kathleen M. Frey; José A. Cisneros; Krasimir A. Spasov; Kalyan Das; Joseph D. Bauman; Eddy Arnold; Karen S. Anderson; William L. Jorgensen. Bioorganic & Medicinal Chemistry Letters 23 (2013) 5209-5212

“Optimization of diarylazines as anti-HIV agents with dramatically enhanced solubility”
Mariela Bollini; José A. Cisneros; Krasimir A. Spasov; Karen S. Anderson; William L. Jorgensen. Bioorganic & Medicinal Chemistry Letters 23 (2013) 5213-5216

William L. Jorgensen; Mariela Bollini; Vinay V. Thakur; Robert A. Domaoal; Krasimir A. Spasov; Karen S. Anderson.
“Efficient Discovery of Potent Anti-HIV Agents Targeting the Tyr181Cys Variant of HIV Reverse Transcriptase”. Journal of the American Chemical Society 133 (39) (2011) 15686-15696

Mariela Bollini; Robert A. Domaoal; Vinay V. Thakur; Ricardo Gallardo-Macias; Krasimir A. Spasov; Karen S. Anderson; William L. Jorgensen.
“Computationally-Guided Optimization of a Docking Hit to Yield Catechol Diethers as Potent Anti-HIV Agents”. Journal of Medicinal Chemistry 54 (24) (2011) 8582-8591

COLABORATORS
Diego E. Alvarez, Ph. D. – Laboratorio de virología molecular – Instituto de Investigaciones Biotecnológicas, UNSAM.
Andrea Gamarnik, Ph. D. – Laboratorio de virología molecular – Instituto Leloir.
Claudio Cavasotto, Ph. D. – IBioBA-MPSP.
Ana Maria Bruno, Ph. D. – Departamento de Química Orgánica, Facultad de Farmacia y Bioquímica.