S
Sandro Cosconati
Researcher at Seconda Università degli Studi di Napoli
Publications - 128
Citations - 4110
Sandro Cosconati is an academic researcher from Seconda Università degli Studi di Napoli. The author has contributed to research in topics: Virtual screening & Chemistry. The author has an hindex of 33, co-authored 119 publications receiving 3394 citations. Previous affiliations of Sandro Cosconati include University of Siena & University of Naples Federico II.
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Journal ArticleDOI
Virtual Screening with AutoDock: Theory and Practice.
Sandro Cosconati,Stefano Forli,Alexander L. Perryman,Rodney Harris,David S. Goodsell,Arthur J. Olson +5 more
TL;DR: An overview of the challenges of virtual screening is presented, along with the tools available in the AutoDock suite of programs for addressing these challenges, and the free, open source program AutoD dock is an effective tool for virtual screening.
Journal ArticleDOI
The G‐Triplex DNA
Vittorio Limongelli,Stefano De Tito,Linda Cerofolini,Marco Fragai,Bruno Pagano,Roberta Trotta,Sandro Cosconati,Luciana Marinelli,Ettore Novellino,Ivano Bertini,Antonio Randazzo,Claudio Luchinat,Michele Parrinello,Michele Parrinello +13 more
TL;DR: Using metadynamics simulations, a stable folding intermediate of the thrombin binding aptamer (TBA) quadruplex is identified, characterized by a “G-triplex” structure, having G:G:G triad planes stabilized by an array of Hoogsteen-like hydrogen-bonds.
Journal ArticleDOI
Selective non-nucleoside inhibitors of human DNA methyltransferases active in cancer including in cancer stem cells.
Sergio Valente,Yiwei Liu,Michael Schnekenburger,Clemens Zwergel,Sandro Cosconati,Christina Gros,Maria Tardugno,Donatella Labella,Cristina Florean,Steven Minden,Hideharu Hashimoto,Xing Zhang,Gilbert Kirsch,Ettore Novellino,Paola B. Arimondo,Evelina Miele,Elisabetta Ferretti,Alberto Gulino,Marc Diederich,Xiaodong Cheng,Antonello Mai +20 more
TL;DR: Through a process of hit-to-lead optimization, compound 5 was found as a potent non-nucleoside DNMTi that is also selective toward other AdoMet-dependent protein methyltransferases and was less toxic in peripheral blood mononuclear cells than two other compounds tested.
Journal ArticleDOI
Structural and conformational requisites in DNA quadruplex groove binding: another piece to the puzzle.
Sandro Cosconati,Luciana Marinelli,Roberta Trotta,Ada Virno,Stefano De Tito,Romeo Romagnoli,Bruno Pagano,Vittorio Limongelli,Concetta Giancola,Pier Giovanni Baraldi,Luciano Mayol,Ettore Novellino,Antonio Randazzo +12 more
TL;DR: Surprisingly, structural and thermodynamic studies revealed that the absence of Coulombic interactions results in an unprecedented binding position in which both the groove and the 3' end of the DNA are occupied.
Journal ArticleDOI
Sampling protein motion and solvent effect during ligand binding
Vittorio Limongelli,Luciana Marinelli,Sandro Cosconati,Concettina La Motta,Stefania Sartini,L. Mugnaini,Federico Da Settimo,Ettore Novellino,Michele Parrinello +8 more
TL;DR: The mechanism of binding of a new series of potent inhibitors of Adenosine Deaminase is developed and revealed and the lowest energy binding modes of the most potent compound of the series, 4-decyl-pyrazolo[1,5-a]pyrimidin-7-one are identified.