Medicinal chemistry group

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.

Mariela Bollini, Ph. D. View CV

+54 11 4899-5500 int 6538
mariela.bollini@cibion.conicet.gov.ar

• Emilse Leal – Ph. D. candidate.
• Leandro Battini – Ph. D. candidate.
• Natalia S. Adler – Ph. D. candidate.
• Facundo Gallo – Ph. D. candidate.
• Rocío Rosas – Ph. D. candidate.
• Matías Fabiani Ph. D. – Postdoc.
• Matías Tornquist – Student.
• Daniel Laura – Student
• Abril Fernández Luna – Student

• Diego E. Alvarez, Ph. D. – Instituto de Investigaciones Biotecnológicas, UNSAM.
• Claudio Cavasotto, Ph. D. – Universidad Austral
  Ricardo Biondi, Ph. D. – IBioBA-MPSP.
• Lucia Cavallaro, Ph. D. – Laboratorio de Virología, Facultad de Farmacia y Bioquímica.
• María Eugenia Monge, Ph. D. – CIBION
• Luciana Giordano, Ph. D. – CIBION
• Mariano Dellarole, Ph. D. – CIBION
  Cybele García-FCEN, Ph. D.

• Facundo N. Gallo, Ana G. Enderle, Lucas A. Pardo, Emilse S. Leal*, Mariela Bollini*
  «Challenges and perpectives  in the discovery of dengue virus entry inhibitors»
  Current of Medicinal Chemistry. View publication

• Leandro Battini, Daniel M. Fidalgo, Diego E. Alvarez, Mariela Bollini
  «Discovery of a Potent and Selective Chikungunya Virus Envelope Protein Inhibitor throug Computer-Aided Drug Design»
  ACS Infectious Diseases. View publication

• Gabriela A. Fernández, Eliana F. Castro, Rocío A. Rosas, Daniela M. Fidalgo, Natalia S. Adler, Leandro Battini, María J. España de Marco, Matías Fabiani, Ana M. Bruno, Mariela Bollini* and Lucía V. Cavallaro*
  «Design and Optimization of Quinazoline Derivatives: New Non-nucleoside Inhibitors of Bovine Viral Diarrhea Virus». Frontiers in Chemistry. December 2020. View publication

• «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)   View publication

• «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. View publication

• «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. View publication

• «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. View publication

• «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. View publication

• «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. View publication

• 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. View publication

• 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. View publication

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