Discovery of a Potent Thieno[2,3-d]pyrimidine-2,4-dione-Based Protoporphyrinogen IX Oxidase Inhibitor through an In Silico Structure-Guided Optimization Approach was written by Wang, Da-Wei;Zhang, Hang;Yu, Shu-Yi;Zhang, Rui-Bo;Liang, Lu;Wang, Xia;Yang, Huang-Ze;Xi, Zhen. And the article was included in Journal of Agricultural and Food Chemistry in 2021.Recommanded Product: Methyl 2-aminonicotinate This article mentions the following:
A key objective for herbicide research is to develop new compounds with improved bioactivity. Protoporphyrinogen IX oxidase (PPO) is an essential target for herbicide discovery. Here, we report using an in silico structure-guided optimization approach of our previous lead compound I and designed and synthesized a new series of compounds Systematic bioassays led to the discovery of a highly potent compound II, 1-methyl-3-(2,2,7-trifluoro-3-oxo-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione, which exhibited an excellent and wide spectrum of weed control at the rates of 30-75 g ai/ha by the postemergence application and is relatively safe on maize at 75 g ai/ha. Addnl., the Ki value of II to Nicotiana tabacum PPO (NtPPO) was found to be 2.5 nM, showing 3-, 12-, and 18-fold higher potency relative to compound 1 (Ki = 7.4 nM), trifludimoxazin (Ki = 31 nM), and flumioxazin (Ki = 46 nM), resp. Furthermore, mol. simulations further suggested that the thieno[2,3-d]pyrimidine-2,4-dione moiety of 6g could form a more favorable π-π stacking interaction with the Phe392 of NtPPO than the heterocyclic moiety of compound I. This study provides an effective strategy to obtain enzyme inhibitors with improved performance through mol. simulation and structure-guided optimization. In the experiment, the researchers used many compounds, for example, Methyl 2-aminonicotinate (cas: 14667-47-1Recommanded Product: Methyl 2-aminonicotinate).
Methyl 2-aminonicotinate (cas: 14667-47-1) belongs to esters. Esters are also usually derived from carboxylic acids. It may also be obtained by reaction of acid anhydride or acid halides with alcohols or by the reaction of salts of carboxylic acids with alkyl halides. Acyl chlorides and acid anhydrides alcoholysis is another way to produce esters. Acyl chlorides and acid anhydrides react with alcohols to produce esters. Anydrous conditions are recommended since both acyl chlorides and acid anhydrides react with water.Recommanded Product: Methyl 2-aminonicotinate
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Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics