Comparative Molecular Field Analysis (CoMFA) of Herbicidal Protoporphyrinogen Oxidase Inhibitors using Standard Steric and Electrostatic Fields and an Alternative LUMO Field
نویسنده
چکیده
A set of diphenyl ether herbicides [1] 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. Quant. Struct.-Act. Relat., 17 (1998) # WILEY-VCH Verlag GmbH, D-69469 Weinheim 0931-8771/98/0510-0419 $17.50+.50/0 419 Comparative Molecular Field Analysis (CoMFA) QSAR
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