Structural and conformational investigation of nemorosone: A combined X-ray and quantum mechanical study

Here we report the X-ray crystal structure of nemorosone, a polyprenylated benzophenone derivative that presents biological activity and potential use as antimicrobial, cytotoxic and antioxidant drug. On the basis of crystallographic data, we carried out a theoretical investigation based on state-of-the-art density functional approaches. A remarkable agreement has been found between experimental findings and quantum mechanical results. Furthermore, the theoretical calculations allowed us to dissect the structural and energetic features of the nemorosone molecule, thus paving the route toward the design of new synthetic drugs.