Getting Insights into Structural and Energetic Properties of Reciprocal Peptide-Protein Interactions(57 views) Trisciuzzi D, Siragusa L, Baroni M, Autiero I, Nicolotti O, Cruciani G
J Chem Inf Model (ISSN: 1549-9596linking), 2022 Feb 28; 62
(4
): 1113-1125.
Department of Pharmacy, Pharmaceutical Sciences, Università degli Studi di Bari "Aldo Moro", 70125 Bari, Italy.
Molecular Horizon s.r.l., Via Montelino, 30, 06084 Bettona (PG), Italy.
Molecular Discovery Ltd., Kinetic Business Centre, Theobald Street, Elstree, Borehamwood, Hertfordshire WD6 4PJ, United Kingdom.
National Research Council, Institute of Biostructures and Bioimaging, 80138 Naples, Italy.
Department of Chemistry, Biology and Biotechnology, Università degli Studi di Perugia, via Elce di Sotto, 8, 06123 Perugia (PG), Italy.
References: Not available.
Getting Insights into Structural and Energetic Properties of Reciprocal Peptide-Protein Interactions
Peptide-protein interactions play a key role for many cellular and metabolic processes involved in the onset of largely spread diseases such as cancer and neurodegenerative pathologies. Despite the progress in the structural characterization of peptide-protein interfaces, the in-depth knowledge of the molecular details behind their interactions is still a daunting task. Here, we present the first comprehensive in silico morphological and energetic study of peptide binding sites by focusing on both peptide and protein standpoints. Starting from the PixelDB database, a nonredundant benchmark collection of high-quality 3D crystallographic structures of peptide-protein complexes, a classification analysis of the most representative categories based on the nature of each cocrystallized peptide has been carried out. Several interpretable geometrical and energetic descriptors have been computed both from peptide and target protein sides in the attempt to unveil physicochemical and structural causative correlations. Finally, we investigated the most frequent peptide-protein residue pairs at the binding interface and made extensive energetic analyses, based on GRID MIFs, with the aim to study the peptide affinity-enhancing interactions to be further exploited in rational drug design strategies.
Getting Insights into Structural and Energetic Properties of Reciprocal Peptide-Protein Interactions
Antonini A, Vitale C, Barone P, Cilia R, Righini A, Bonuccelli U, Abbruzzese G, Ramat S, Petrone A, Quatrale R, Marconi R, Ceravolo R, Stefani A, Lopiano L, Zappia M, Capus L, Morgante L, Tamma F, Tinazzi M, Colosimo C, Guerra UP, Valzania F, Fagioli G, Distefano A, Bagnato A, Feggi L, Anna S, Maria Teresa Rosaria De Cr, Nobili F, Mazzuca N, Baldari S, Eleopra R, Bestetti A, Benti R, Varrone A, Volterrani D, Massa R, Stocchi F, Schillaci O, Dore F, Zibetti M, Castellano G, Battista SG, Giorgetti G * The relationship between cerebral vascular disease and parkinsonism: The VADO study(674 views) Parkinsonism Relat D (ISSN: 1353-8020, 1873-5126, 1873-5126electronic), 2012; 18(6): 775-780. Impact Factor:3.274 ViewExport to BibTeXExport to EndNote
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