Comparative Molecular Field Analysis (CoMFA) of Herbicidal Protoporphyrinogen Oxidase Inhibitors using Standard Steric and Electrostatic Fields and an Alternative LUMO Field
✍ Scribed by Durst, Gregory L.
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 329 KB
- Volume
- 17
- Category
- Article
- ISSN
- 1611-020X
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✦ Synopsis
A set of diphenyl ether herbicides was examined with Comparative Molecular Field Analysis (CoMFA) using standard steric and electrostatic ®elds and alternative frontier orbitals as 3-D ®elds to explain observed Protoporphyrinogen oxidase (PPO) enzyme inhibition. Signi®cant CoMFA models were obtained utilizing standard CoMFA and the LUMO ®eld both together and separately. These ®ndings support previous QSAR work that identi®ed several electronic properties as important for PPO inhibition. The resulting CoMFA models identify speci®c 3-D steric and electronic interactions affecting PPO enzyme binding most signi®cantly.