A novel Dendritic Compound (2) of triphenylene- 2,6,10-trione ketal-tri-{2,2-di-[(N-methyl-N-(4-py- ridinyl) amino)methyl]-1,3-propanediol} was conveniently synthesized by aromatization of cyclohexanedione mono-ketal,...A novel Dendritic Compound (2) of triphenylene- 2,6,10-trione ketal-tri-{2,2-di-[(N-methyl-N-(4-py- ridinyl) amino)methyl]-1,3-propanediol} was conveniently synthesized by aromatization of cyclohexanedione mono-ketal, ketal-exchange reaction with 2,2-dibromomethyl-1,3-propane- diol and nuclophilic substitution with N-methy- laminopyridine as nuclophilic reagent. The Mo-rita-Baylis-Hillman reaction of various aryl al-dehydes with methyl vinyl ketone and acryloni-trile in (DMF/cyclohexane, 1/1, v/v) has been investigated by using Dendritic Compound (2) as catalyst. The corresponding Morita-Baylis- Hillman adducts was obtained in good yields by using the recycled and reactivated dendritic catalyst.展开更多
We designed and synthesized a series of 2-thioxo-4-thiazolidinone derivatives and evaluated them on peroxisome proliferator activated receptor γ（PPARγ） binding activities.Through the biological assays,compounds 18...We designed and synthesized a series of 2-thioxo-4-thiazolidinone derivatives and evaluated them on peroxisome proliferator activated receptor γ（PPARγ） binding activities.Through the biological assays,compounds 18 and 38 were highlighted with K_i values of 12.15 nmol/Land 14.46 nmol/L,respectively.Then structure-activity relationship（SAR） was analyzed to screen privileged structural modifications.Moreover,molecular fitting of these compounds onto the approved drug Rosightazone in the PPARγligand binding domain was performed to elucidate the SAR and explore potential receptor-ligand interactions.These results demonstrate that the 2-thioxo-4-thiazolidinones can be considered as new promising molecular probes with excellent binding activities to PPARγ.展开更多
Started from salicylic acid（SA） and related commercialized plant activators,based on molecular threedimensional shape and pharmacophore similarity comparison（SHAFTS）,a new lead compound benzotriazole was predicted...Started from salicylic acid（SA） and related commercialized plant activators,based on molecular threedimensional shape and pharmacophore similarity comparison（SHAFTS）,a new lead compound benzotriazole was predicted and a series of benzotriazole derivatives were designed and synthesized.The bioassay showed that benzotriazole had high activity against a broad spectrum of diseases including fungi and oomycetes in vivo,but no activity in vitro.And the introduction of proper groups at the1＇-position and 5＇-position was beneficial to the activity.So,they had the potential to be exploited as novel plant activators.展开更多
Objective: To investigate the network pharmacology of Shexiang Baoxin pill(SBP) and systematically analyze the mechanisms of SBP.Methods: In this study, we excavated all the targets of 26 constituents of SBP which wer...Objective: To investigate the network pharmacology of Shexiang Baoxin pill(SBP) and systematically analyze the mechanisms of SBP.Methods: In this study, we excavated all the targets of 26 constituents of SBP which were identified in rat plasma though literature mining and target calculation(reverse docking and similarity search) and analyzed the multiple pharmacology actions of SBP comprehensively through a network pharmacology approach.Results: In the end, a total of 330 Homo sapiens targets were identified for 26 blood constituents of SBP.Moreover, the pathway enrichment analysis found that these targets mapped into 171 KEGG pathways and 31 of which were more enriched.Among these identified pathways, 3 pathways were selected for analyzing the mechanisms of SBP for treating coronary heart disease.Conclusion: This study systematically illustrated the mechanisms of the SBP by analyzing the corresponding "drug-target-pathway-disease" interaction network.展开更多
文摘A novel Dendritic Compound (2) of triphenylene- 2,6,10-trione ketal-tri-{2,2-di-[(N-methyl-N-(4-py- ridinyl) amino)methyl]-1,3-propanediol} was conveniently synthesized by aromatization of cyclohexanedione mono-ketal, ketal-exchange reaction with 2,2-dibromomethyl-1,3-propane- diol and nuclophilic substitution with N-methy- laminopyridine as nuclophilic reagent. The Mo-rita-Baylis-Hillman reaction of various aryl al-dehydes with methyl vinyl ketone and acryloni-trile in (DMF/cyclohexane, 1/1, v/v) has been investigated by using Dendritic Compound (2) as catalyst. The corresponding Morita-Baylis- Hillman adducts was obtained in good yields by using the recycled and reactivated dendritic catalyst.
基金supported by the National Natural Science Foundation of China(Nos.81072627,81230090 and 81222046)Shanghai Committee of Science and Technology(Nos.12431900901 and 12401900801)the Fundamental Research Funds for the Central Universities(111 Project,No.B07023)
文摘We designed and synthesized a series of 2-thioxo-4-thiazolidinone derivatives and evaluated them on peroxisome proliferator activated receptor γ（PPARγ） binding activities.Through the biological assays,compounds 18 and 38 were highlighted with K_i values of 12.15 nmol/Land 14.46 nmol/L,respectively.Then structure-activity relationship（SAR） was analyzed to screen privileged structural modifications.Moreover,molecular fitting of these compounds onto the approved drug Rosightazone in the PPARγligand binding domain was performed to elucidate the SAR and explore potential receptor-ligand interactions.These results demonstrate that the 2-thioxo-4-thiazolidinones can be considered as new promising molecular probes with excellent binding activities to PPARγ.
基金financially supported by the National Basic Research Program of China(973 Program,No.2010CB126100)the National High Technology Research and Development Program of China(863 Program,No.2011AA10A207)+1 种基金the Shanghai Leading Academic Discipline Project(B507)the Fundamental Research Funds for the Central Universities
文摘Started from salicylic acid（SA） and related commercialized plant activators,based on molecular threedimensional shape and pharmacophore similarity comparison（SHAFTS）,a new lead compound benzotriazole was predicted and a series of benzotriazole derivatives were designed and synthesized.The bioassay showed that benzotriazole had high activity against a broad spectrum of diseases including fungi and oomycetes in vivo,but no activity in vitro.And the introduction of proper groups at the1＇-position and 5＇-position was beneficial to the activity.So,they had the potential to be exploited as novel plant activators.
基金supported by the Professor of Chang Jiang Scholars Program,NSFC(81520108030,21472238)Shanghai Engineering Research Center for the Preparation of Bioactive Natural Products(16DZ2280200)+2 种基金the Scientific Foundation of Shanghai China(13401900103,13401900101)the National Key Research and Development Program of China(2017YFC1700200)and the Project of Qinghai Science and Technology Department(2016‑ZJ‑Y01,2018‑ZJ‑948Q)
文摘Objective: To investigate the network pharmacology of Shexiang Baoxin pill(SBP) and systematically analyze the mechanisms of SBP.Methods: In this study, we excavated all the targets of 26 constituents of SBP which were identified in rat plasma though literature mining and target calculation(reverse docking and similarity search) and analyzed the multiple pharmacology actions of SBP comprehensively through a network pharmacology approach.Results: In the end, a total of 330 Homo sapiens targets were identified for 26 blood constituents of SBP.Moreover, the pathway enrichment analysis found that these targets mapped into 171 KEGG pathways and 31 of which were more enriched.Among these identified pathways, 3 pathways were selected for analyzing the mechanisms of SBP for treating coronary heart disease.Conclusion: This study systematically illustrated the mechanisms of the SBP by analyzing the corresponding "drug-target-pathway-disease" interaction network.
