03545nas a2200313   4500008004100000022001400041245013800055210006900193260007300262300000900335490000700344520238000351653007102731653002402802653002202826653001602848653002102864653001302885100002402898700002302922700002102945700002302966700001902989700002703008700002203035700002503057700001903082856013003101       2016                        eng d  a1567-576900aIsolates of alpinia officinarum hance as COX-2 inhibitors: evidence from anti-inflammatory, antioxidant and molecular docking studies0 aIsolates of alpinia officinarum hance as COX2 inhibitors evidenc  aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcAPR  a8-170 v333 a<p>Background: Inflammation triggered by oxidative stress can cause various ailments, such as cancer, rheumatoid arthritis, asthma, diabetes etc. In the last few years, there has been a renewed interest in studying the antioxidant and anti-inflammatory action of plant constituents such as flavonoids and diarylheptanoids. Aim: To evaluate the antioxidant, anti-inflammatory activity and the total phenolic content of isolated compounds from Alpinia officinarum rhizomes. Furthermore, molecular docking was performed to study the binding mode of these compounds into the active site of cyclooxygenase-2 (COX -2). Methods: A. officinarum rhizomes were extracted by maceration, using methanol. This extract was further fractionated by partitioning with hexane, chloroform and ethyl acetate and these fractions on further purification resulted in isolation of five pure compounds. Characterization was carried out by using H-1 NMR, C-13 NMR and MS. They were further evaluated for antioxidant and anti-inflammatory activity using carrageenan-induced paw edema model in rats. Molecular docking study was performed using Glide module integrated in Schrodinger molecular modeling software. Results: The compounds were identified as 1,7-diphenylhept-4-en-3-one (1), 5-hydroxy-1,7-diphenyl-3-heptanone (2), 3,5,7-trihydroxyflavone (Galangin, 3), 3,5,7-trihydroxy-4'-methoxyflavone (Kaempferide, 4) and 5-hydroxy-7-(4 `'-hydroxy-3 `'-methoxyphenyl)-1-phenyl-3-heptanone (5). The compound-3 and compound-5 (10 mg/kg) showed significant (p &lt; 0.001) antioxidant and anti-inflammatory potential. Moreover, total phenolic content was detected as 72.96 mg and 51.18 mg gallic acid equivalent respectively. All the five isolates were found to be good binders with COX-2 (average docking score -9.03). Conclusions: Galangin and 5-hydroxy-7-(4 `'-hydroxy-3 `'-methoxyphenyl)-1-phenyl-3-heptanone exhibited anti-inflammatory and in-vitro antioxidant activity which may be due to presence of phenolic content in it. The molecular docking study revealed that these compounds have affinity towards COX-2 active site which can further be explored as selective COX-2 inhibitors. The results obtained in this work justify the use of A. officinarum in the treatment of inflammatory disorders like rheumatoid arthritis and inflammatory bowel diseases. (C) 2016 Elsevier B.V. All rights reserved.</p>10a5-Hydroxy-7-(4 `'-hydroxy-3 `'-methoxyphenyl)-1-phenyl-3-heptanone10aAlpinia officinarum10aAnti-inflammatory10aAntioxidant10aCOX-2 inhibitors10aGalangin1 aHonmore, Varsha, S.1 aKandhare, Amit, D.1 aKadam, Parag, P.1 aKhedkar, Vijay, M.1 aSarkar, Dhiman1 aBodhankar, Subhash, L.1 aZanwar, Anand, A.1 aRojatkar, Supada, R.1 aNatu, Arun, D.  uhttps://library.ncl.res.in/content/isolates-alpinia-officinarum-hance-cox-2-inhibitors-evidence-anti-inflammatory-antioxidant02019nas a2200265   4500008004100000022001400041245015300055210006900208260007400277300001400351490000700365520100300372653002201375653001601397653001801413653002101431653003601452100002401488700002201512700002301534700002101557700001901578700002601597856013001623       2016                        eng d  a0922-616800aSynthesis, biological evaluation and molecular docking studies of N-acylheteroaryl hydrazone derivatives as antioxidant and anti-inflammatory agents0 aSynthesis biological evaluation and molecular docking studies of  aVAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDSbSPRINGERcMAR  a2707-27290 v423 a<p>In search of new therapeutics with greater potency, three new series of 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carbohydrazide derivatives have been synthesized and evaluated for their in vitro antioxidant and anti-inflammatory activities. The hydrazones bearing a core pyrazole, chromone and tetrazolo[1,5-a]quinoline scaffold showed promising activities. Interestingly, compounds 3a (EC50 = 06.00 +/- A 2.36) and 5c (EC50 = 07.21 +/- A 0.67) showed the most potent antioxidant activity, while compounds 3a (EC50 = 10.25 +/- A 1.08), 7b (EC50 = 10.50 +/- A 0.99) and 7c (EC50 = 11.18 +/- A 0.15) showed significant anti-inflammatory activity. Furthermore, molecular docking studies also revealed a significant correlation between the binding score and biological activity for these compounds to describe the molecular basis for the structure activity relationship (SAR) results. As these compounds are good cyclooxygenase inhibitors, isoenzyme inhibitory potency studies are warranted.</p>10aAnti-inflammatory10aAntioxidant10aDocking study10aN-Acylhydrazones10aStructure-activity relationship1 aMahajan, Pravin, S.1 aNikam, Mukesh, D.1 aKhedkar, Vijay, M.1 aJha, Prakash, C.1 aSarkar, Dhiman1 aGill, Charansingh, H.  uhttps://library.ncl.res.in/content/synthesis-biological-evaluation-and-molecular-docking-studies-n-acylheteroaryl-hydrazone-1