Exploring the catalytic cascade of cembranoid biosynthesis by combination of genetic engineering and molecular simulations.

ABSTRACT: While chemical steps involved in bioactive cembranoid biosynthesis have been examined, the corresponding enzymatic mechanisms leading to their formation remain elusive. In the tobacco plant, Nicotiana tabacum, a putative cembratriene-ol synthase (CBTS) initiates the catalytic cascade that lead to the biosynthesis of cembratriene-4,6-diols, which displays antibacterial- and anti-proliferative activities. We report here on structural homology models, functional studies, and mechanistic explorations of this enzyme using a combination of biosynthetic and computational methods. This approach guided us to develop an efficient de novo production of five bioactive non- and monohydroxylated cembranoids. Our homology models in combination with quantum and classical simulations suggeste

SUBMITTER: Schrepfer P 

PROVIDER: S-EPMC7365961 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature