Quantum-Chemistry Based Design of Halobenzene Derivatives With Augmented Affinities for the HIV-1 Viral G4/C16 Base-Pair

Autor: Perla El Darazi, Léa El Khoury, Krystel El Hage, Richard G. Maroun, Zeina Hobaika, Jean-Philip Piquemal, Nohad Gresh

Publikováno v: Frontiers in Chemistry, Vol 8 (2020)

The HIV-1 integrase (IN) is a major target for the design of novel anti-HIV inhibitors. Among these, three inhibitors which embody a halobenzene ring derivative (HR) in their structures are presently used in clinics. High-resolution X-ray crystallogr

Externí odkaz: https://doaj.org/article/e387c926bd5a426e8d1f390f3ec0cd9a

A Simple Isomerization of the Purine Scaffold of a Kinase Inhibitor, Roscovitine, Affords a Four- to Seven-Fold Enhancement of Its Affinity for Four CDKs. Could This Be Traced Back to Conjugation-Induced Stiffenings/Loosenings of Rotational Barriers?

Autor: Krystel El Hage, Jean-Philip Piquemal, Nassima Oumata, Laurent Meijer, Hervé Galons, Nohad Gresh

Publikováno v: ACS Omega, Vol 2, Iss 7, Pp 3467-3474 (2017)

Externí odkaz: https://doaj.org/article/b7b5d109237c4b8c87708b796ba80783

Multimolecular complexes of the phosphodiester anion with Zn( II ) or Mg( II ) and water molecules—Preliminary validations of a polarizable potential by ab initio quantum chemistry

Autor: Nohad Gresh, David Perahia

Publikováno v: Journal of Computational Chemistry. 42:1430-1446

Dimethyl phosphate (DMP- ) is a model for the phosphodiester backbone of DNA, RNA, and phospholipids. It is central for the binding of divalent cations and water along the backbone of nucleic acids. Significant polarization and charge-transfer contri

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1950581039a0f77acc4816f8b2db1f35
https://doi.org/10.1002/jcc.26555

Development of the Quantum-Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed-Phase Molecular Dynamics Simulations

Autor: Sehr Naseem-Khan, Louis Lagardère, Christophe Narth, G. Andrés Cisneros, Pengyu Ren, Nohad Gresh, Jean-Philip Piquemal

Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2022, 18 (6), pp.3607-3621. ⟨10.1021/acs.jctc.2c00029⟩

We present the extension of the SIBFA (Sum of Interactions Between Fragments Ab initio Computed many-body polarizable force field to condensed phase Molecular Dynamics (MD) simulations. The Quantum-Inspired SIBFA procedure is grounded on simplified i

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b01f96b7f6040160e27fc8424264e4df
https://pubmed.ncbi.nlm.nih.gov/35575306

Design and synthesis of a peptide derivative of ametantrone targeting the major groove of the d(GGCGCC)2palindromic sequence

Autor: Michele De Franco, Luc Demange, Giovanni Ribaudo, Giuseppe Zagotto, Nohad Gresh, Emmanuelle Braud, Alberto Ongaro, Christiane Garbay, Mélanie Etheve-Quelquejeu

Publikováno v: New Journal of Chemistry. 44:3624-3631

In oncology, some DNA intercalating agents have been used in chemotherapy for years to eradicate cancer cells, but these drugs generally suffer from a lack of selectivity for malignant tissues and consequently induce major side-effects. We report her

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0af6b5961d54cf042cb8cc1249c157f9
https://doi.org/10.1039/c9nj03817e