SambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps

Laura Falivene, Raffaele Credendino, Albert Poater, Andrea Petta, Luigi Serra, Romina Oliva, Vittorio Scarano, Luigi Cavallo

Research output: Contribution to journalArticlepeer-review

403 Scopus citations

Abstract

Developing more efficient catalysts remains one of the primary targets of organometallic chemists. To accelerate reaching this goal, effective molecular descriptors and visualization tools can represent a remarkable aid. Here, we present a Web application for analyzing the catalytic pocket of metal complexes using topographic steric maps as a general and unbiased descriptor that is suitable for every class of catalysts. To show the broad applicability of our approach, we first compared the steric map of a series of transition metal complexes presenting popular mono-, di-, and tetracoordinated ligands and three classic zirconocenes. This comparative analysis highlighted similarities and differences between totally unrelated ligands. Then, we focused on a recently developed Fe(II) catalyst that is active in the asymmetric transfer hydrogenation of ketones and imines. Finally, we expand the scope of these tools to rationalize the inversion of enantioselectivity in enzymatic catalysis, achieved by point mutation of three amino acids of mononuclear p-hydroxymandelate synthase.
Original languageEnglish (US)
Pages (from-to)2286-2293
Number of pages8
JournalOrganometallics
Volume35
Issue number13
DOIs
StatePublished - Jun 27 2016

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