A molecular mechanics and semiempirical conformational analysis of the herbicide diuron inhibitor of photosystem II |
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| Authors: | Wagner B. De Almeida Hélio F. Dos Santos Patrick J. O'Malley |
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| Affiliation: | (1) Depto. de Quimica, ICEx, U.F.M.G., Laboratório de Quimica Computacional e Modelagem Molecular, 31270-901 Belo Horizonte, MG, Brazil;(2) Department of Chemistry, U.M.I.S.T., Manchester, England |
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| Abstract: | The potential energy surface (PES) for the herbicide diuron (DCMU), a photosystem II inhibitor, has been extensively investigated using the quantum-mechanical semiempirical molecular orbital methods AM1 and PM3 and molecular mechanics method. A detailed conformational search has been carried out which revealed the occurrence of four genuine minimum energy structures. The relative stability of the conformers and rotational barriers to conformational interconversion were evaluated using distinct theoretical approaches. The results showed that thetrans form of the diuron molecule is more stable than thecis form in all methods, and so it may possibly be the biologically active isomer. |
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| Keywords: | Molecular structure conformational analysis molecular mechanics semiempirical herbicide |
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