共查询到4条相似文献,搜索用时 0 毫秒
1.
Ujashkumar A. Shah Hemantkumar S. Deokar Shivajirao S. Kadam Vithal M. Kulkarni 《Molecular diversity》2010,14(3):559-568
Cyclooxygenase-2 (COX-2) inhibitors are widely used for the treatment of pain and inflammatory disorders such as rheumatoid
arthritis and osteoarthritis. A series of novel 2-(4-methylsulfonylphenyl)pyrimidine derivatives has been reported as COX-2
inhibitors. In order to understand the structural requirement of these COX-2 inhibitors, a ligand-based pharmacophore and
atom-based 3D-QSAR model have been developed. A five-point pharmacophore with four hydrogen bond acceptors (A) and one hydrogen
bond donor (D) was obtained. The pharmacophore hypothesis yielded a 3D-QSAR model with good partial least-square (PLS) statistics
results. The training set correlation is characterized by PLS factors (r
2 = 0.642, SD = 0.65, F = 82.7, P = 7.617 e − 12). The test set correlation is characterized by PLS factors (Q
2
ext = 0.841, RMSE = 0.24,Pearson−R = 0.91). A docking study revealed the binding orientations of these inhibitors at active site amino acid residues (Arg513,
Val523, Phe518, Ser530, Tyr355, His90) of COX-2 enzyme. The results of ligand-based pharmacophore hypothesis and atom-based
3D-QSAR give detailed structural insights as well as highlights important binding features of novel 2-(4-methylsulfonylphenyl)pyrimidine
derivatives as COX-2 inhibitors which can provide guidance for the rational design of novel potent COX-2 inhibitors. 相似文献
2.
Yu-Xiu Liu Hua-Ping Zhao Zi-Wen Wang Yong-Hong Li Hai-Bin Song Hannah Riches David Beattie Yu-Cheng Gu Qing-Min Wang 《Molecular diversity》2013,17(4):701-710
Based on the structures of the 4-hydroxyphenylpyruvate dioxygenase inhibitor mesotrione and natural product fischerellin A, a series of imine derivatives of ( $E$ )-3-acyl-quinoline-2,4(1H,3H)-dione (6, 12 and 16) were designed, synthesized and systematically evaluated for their herbicidal activity. The bioassay results indicated that most of the synthesized compounds displayed good to excellent herbicidal activity, of which 6e, 6g, 6h, 6q and 6t exhibited more than 50 % inhibition against Brassica napus L., Amaranthus retroflexu or Digitaria adscendens at a dosage of $94\,\hbox {g}\,\hbox {ha}^{-1}$ or lower. The symptom of injured leaves in vivo, the high Hill reaction inhibitory activity of 6h in vitro ( $\hbox {IC}_{50}\,0.1\, \upmu \hbox {g}\,\hbox {mL}^{-1})$ and the computer-based binding model of compound 6h with D1 protein in photosystem II (PSII) reaction centre suggest this novel structure to likely be a new type of PSII electron transport inhibitor. Thus, we have found a novel type of diketone enamine structure targeted at the PSII reaction centre. 相似文献
3.
Kulkarni B. Manjunatha K. Joy Muthipeedika Nibin Sajith Ayyiliath Meleveetil Prashantha C. N. Pakkath Ranjith Alshammari Mohammed B. 《Molecular diversity》2022,26(5):2893-2905
Molecular Diversity - We herein report the facile synthesis of a series of 3,5-substituted-1,2,4-oxadiazole derivatives in good to excellent yields. The anti-inflammatory potential of the newly... 相似文献
4.
Kohestani Tayyebeh Sayyed-Alangi S. Zahra Hossaini Zinatossadat Baei Mohammad T. 《Molecular diversity》2022,26(3):1441-1454
Molecular Diversity - In this research we investigated the preparation of new (5Z, 8Z)-7H-pyrido[2,3-d]azepine derivatives in high yields via multicomponent reaction of isatins, alkyl bromides,... 相似文献