Rational Design, Synthesis and Evaluation of Coumarin Derivatives as Protein-protein Interaction Inhibitors
Corresponding Author
Laura De Luca
Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali, Università degli Studi di Messina, Viale Annunziata, I-98168 Messina, Italy
Search for more papers by this authorCorresponding Author
Fatima E. Agharbaoui
Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali, Università degli Studi di Messina, Viale Annunziata, I-98168 Messina, Italy
Search for more papers by this authorRosaria Gitto
Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali, Università degli Studi di Messina, Viale Annunziata, I-98168 Messina, Italy
Search for more papers by this authorMaria Rosa Buemi
Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali, Università degli Studi di Messina, Viale Annunziata, I-98168 Messina, Italy
Search for more papers by this authorFrauke Christ
Molecular Virology and Gene Therapy KU Leuven and IRC KULAK, Kapucijnenvoer 33, B-3000 Leuven, Flanders, Belgium
Search for more papers by this authorZeger Debyser
Molecular Virology and Gene Therapy KU Leuven and IRC KULAK, Kapucijnenvoer 33, B-3000 Leuven, Flanders, Belgium
Search for more papers by this authorStefania Ferro
Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali, Università degli Studi di Messina, Viale Annunziata, I-98168 Messina, Italy
Search for more papers by this authorCorresponding Author
Laura De Luca
Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali, Università degli Studi di Messina, Viale Annunziata, I-98168 Messina, Italy
Search for more papers by this authorCorresponding Author
Fatima E. Agharbaoui
Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali, Università degli Studi di Messina, Viale Annunziata, I-98168 Messina, Italy
Search for more papers by this authorRosaria Gitto
Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali, Università degli Studi di Messina, Viale Annunziata, I-98168 Messina, Italy
Search for more papers by this authorMaria Rosa Buemi
Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali, Università degli Studi di Messina, Viale Annunziata, I-98168 Messina, Italy
Search for more papers by this authorFrauke Christ
Molecular Virology and Gene Therapy KU Leuven and IRC KULAK, Kapucijnenvoer 33, B-3000 Leuven, Flanders, Belgium
Search for more papers by this authorZeger Debyser
Molecular Virology and Gene Therapy KU Leuven and IRC KULAK, Kapucijnenvoer 33, B-3000 Leuven, Flanders, Belgium
Search for more papers by this authorStefania Ferro
Dipartimento di Scienze Chimiche, Biologiche, Farmaceutiche ed Ambientali, Università degli Studi di Messina, Viale Annunziata, I-98168 Messina, Italy
Search for more papers by this authorGraphical Abstract
Abstract
Herein we describe the design and synthesis of a new series of coumarin derivatives searching for novel HIV-1 integrase (IN) allosteric inhibitors. All new obtained compounds were tested in order to evaluate their ability to inhibit the interaction between the HIV-1 IN enzyme and the nuclear protein lens epithelium growth factor LEDGF/p75. A combined approach of docking and molecular dynamic simulations has been applied to clarify the activity of the new compounds. Specifically, the binding free energies by using the method of molecular mechanics-generalized Born surface area (MM-GBSA) was calculated, whereas hydrogen bond occupancies were monitored throughout simulations methods.
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