Concerted nature of AB ring formation in the enzymatic cyclization of squalene to hopenes |
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Authors: | Hess B Andes Smentek Lidia |
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Affiliation: | Department of Chemistry, Vanderbilt University, Nashville, TN 37235, USA. bahessjr@aol.com |
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Abstract: | The cyclization of the A-B rings of squalene to hopene is studied computationally (DFT). A transition structure is found for a concerted, asynchronous pathway for the formation of chair-chair decalin carbocation. The computationally derived conformer leading to this asynchronous transition structure is remarkably similar to the analogous region of 2-azasqualene encapsulated by squalene-hopene cyclase recently reported by Schulz. A concerted A-B ring closure is likely to occur in the cyclization of squalene to hopene. [structure--see text] |
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