Department of Botany, Aligarh Muslim University, Aligarh, Uttar Pradesh, India.
Department of Applied Physics, School for Physical Sciences, Babasaheb Bhimrao Ambedkar University, Lucknow, Uttar Pradesh, India.
J Comput Chem. 2020 May 30;41(14):1330-1336. doi: 10.1002/jcc.26177. Epub 2020 Feb 17.
Tri11 (now renamed as tri22) encoded cytochrome P monooxygenase in Trichoderma brevicompactum catalyzes the C-4 C-H hydroxylation of 12, 13-epoxytrichothec-9-ene (EPT) to produce trichodermol in the biosynthetic pathway of trichodermin/harzianum A. The density functional theory (DFT)-quantum mechanics (QM) approach is applied to elucidate the hydroxylation of EPT by using a model active species of P (Cpd I). The QM calculations were performed on the active site complex, to find out transition-state structure, intermediate, and product complexes for the two spin states at different potential energy surfaces. The two state reactivity rebound-free product formation resulted from the interplay of two spin states (doublet and quartet).
Tri11（现更名为 tri22）在里氏木霉中编码细胞色素 P 单加氧酶，催化 12,13-环氧三噻烷-9-烯（EPT）的 C-4 C-H 羟化反应，在曲酸/哈茨木霉 A 的生物合成途径中生成曲二孢醇。密度泛函理论（DFT）-量子力学（QM）方法应用于使用 P（Cpdl）的模型活性物质阐明 EPT 的羟化反应。QM 计算在活性位点复合物上进行，以在不同势能表面上为两个自旋态找到过渡态结构、中间和产物复合物。两个自旋态（双重态和四重态）的相互作用导致了无反弹产物形成的双态反应。
