01798nas a2200349 4500008004100000022001400041245013200055210006900187260009200256300001400348490000800362520061500370653000600985653000600991653001700997653002201014653001801036653001601054653000901070653002901079100002401108700001801132700001601150700002001166700002001186700001701206700002101223700002501244700002201269700002601291856013101317 2015 eng d a1042-650700aSynthesis, antioxidant, anti-inflammatory, and antimicrobial screening of newer thiophene-fused arylpyrazolyl 1,3,4-oxadiazoles0 aSynthesis antioxidant antiinflammatory and antimicrobial screeni a4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLANDbTAYLOR & FRANCIS LTDcNOV a1803-18130 v1903 a

A series of newer 1,3,4-oxadiazole derivatives 3a-h, 5a-h containing a thiophene fused with pyrazole moiety of pharmacological significance have been synthesized. The compounds were characterized by H-1 NMR, IR, and mass spectral techniques. The compounds were screened for their in vitro antioxidant, anti-inflammatory and antimicrobial activities. Among them, Compounds 3b (EC50-14.98) and 3f (EC50-12.21) showed significant antioxidant activity. Compound 3a (EC50-15.23) showed good anti-inflammatory activity. Compound 3d was found as the most active derivative against bacterial and fungal strains.

10a110a310a4-Oxadiazole10aAnti-inflammatory10aAntimicrobial10aAntioxidant10aEC5010aThiophene-fused pyrazole1 aMahajan, Pravin, S.1 aNikam, Mukesh1 aChate, Asha1 aNimbalkar, Urja1 aPatil, Vrushali1 aBobade, Anil1 aChaudhari, Abhay1 aDeolankar, Dattatray1 aJavale, Balasaheb1 aGill, Charansingh, H. uhttps://library.ncl.res.in/content/synthesis-antioxidant-anti-inflammatory-and-antimicrobial-screening-newer-thiophene-fused-003545nas 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

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 < 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.

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

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.

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-102973nas a2200277 4500008004100000022001400041245012000055210006900175260000800244300002100252490000700273520204300280653002102323653002202344653001502366653001402381653001402395653002202409653000902431653001402440653002902454100001602483700002802499700003602527856013202563 2020 eng d a1759-091400aMelatonin reduces GSK3 beta-mediated tau phosphorylation, enhances Nrf2 nuclear translocation and anti-inflammation0 aMelatonin reduces GSK3 betamediated tau phosphorylation enhances cDEC a17590914209812040 v123 a

Alzheimer's disease is a neuropathological condition with abnormal accumulation of extracellular Amyloid-beta plaques and intracellular neurofibrillary tangles of Microtubule-associated protein Tau (Tau) in the brain. In pathological conditions, Tau undergoes post-translational modifications such as hyperphosphorylation by the activity of cellular kinases, which eventually leads to protein aggregation in neurons. Melatonin is a neuro-hormone that is mainly secreted from the pineal gland and functions to modulate the cellular kinases. In our study, we have checked the neuroprotective function of Melatonin by MTT and LDH assay, where Melatonin inhibited the Tau aggregates-mediated cytotoxicity and membrane leakage in Neuro2A cells. The potency of Melatonin has also been studied for the quenching of intracellular reactive oxygen species level by DCFDA assay and caspase 3 activity. Melatonin was shown to reduce the GSK3 beta mRNA and subsequent protein level as well as the phospho-Tau level (pThr181 and pThr212-pSer214) in okadaic acid-induced Neuro2A cells, as observed by western blot and immunofluorescence assay. Further, Melatonin has increased the cellular Nrf2 level and its nuclear translocation as an oxidative stress response in Tauopathy. The Melatonin was found to induce pro- and anti-inflammatory cytokines levels in N9 microglia. The mRNA level of cellular kinases such as as-GSK3 beta, MAPK were also studied by qRT-PCR assay in Tau-exposed N9 and Neuro2A cells. The immunomodulatory effect of Melatonin was evident as it induced IL-10 and TGF-beta cytokine levels and activated MAP3K level in Tau-exposed microglia and neurons, respectively. Melatonin also downregulated the mRNA level of pro-inflammatory markers, IL-1 beta and Cyclooxygenase-2 in N9 microglia. Together, these findings suggest that Melatonin remediated the cytokine profile of Tau-exposed microglia, reduced Tau hyperphosphorylation by downregulating GSK3 beta level, and alleviated oxidative stress via Nrf2 nuclear translocation.

10aAlzheimer&\#821710aAnti-inflammatory10aGSK3&\#94610amelatonin10amicroglia10aneurodegeneration10aNrf210as disease10aTau hyperphosphorylation1 aDas, Rashmi1 aBalmik, Abhishek, Ankur1 aChinnathambi, Subashchandrabose uhttps://library.ncl.res.in/content/melatonin-reduces-gsk3-beta-mediated-tau-phosphorylation-enhances-nrf2-nuclear-translocation01946nas a2200289 4500008004100000022001400041245016700055210006900222260000800291300001100299490000700310520095500317653000601272653000601278653001701284653002201301653001701323653002401340653002801364100002301392700002501415700002701440700002101467700002301488700002201511856012301533 2020 eng d a0960-894X00aSynthesis of novel of 2, 5-disubstituted 1, 3, 4-oxadiazole derivatives and their in vitro anti-inflammatory, anti-oxidant evaluation, and molecular docking study0 aSynthesis of novel of 2 5disubstituted 1 3 4oxadiazole derivativ cJUN a1271360 v303 a

A series of novel 2, 5-disubstituted 1, 3, 4-Oxadiazole derivatives as a potential anti-inflammatory, and antioxidant agent were synthesized via cyclisation. Hydrazide molecule treated with substituted acids in the presence of phosphorus oxychloride (POCl3) as an efficient reagent as well as solvent by conventional method with shorter reaction time and excellent yield. The newly synthesized 1, 3, 4-oxadiazole derivatives exhibited excellent to good anti-inflammatory and anti-oxidant activities compaired to the standard drugs. Molecular docking study on the crucial anti-inflammatory target-cyclooxygenase-2 (COX-2) revealed the ability of the scaffold to correctly recognize the active site and achieve significant bonded and non-bonded interactions with key residues therein. This study could identify potential compounds which can be pertinent starting points for structure-based drug design to obtain newer anti-inflammatory agents.

10a110a310a4-Oxadiazole10aAnti-inflammatory10aAnti-Oxidant10aBiological activity10acomputational chemistry1 aKashid, Bharat, B.1 aSalunkhe, Pravin, H.1 aDongare, Balasaheb, B.1 aMore, Kishor, R.1 aKhedkar, Vijay, M.1 aGhanwat, Anil, A. uhttps://library.ncl.res.in/content/synthesis-novel-2-5-disubstituted-1-3-4-oxadiazole-derivatives-and-their-vitro-anti01877nas a2200325 4500008004100000022001400041245012700055210006900182260000900251300001200260490000700272520080700279653002201086653001501108653001601123653001101139653001501150100002201165700001901187700002801206700002301234700002901257700002101286700002401307700002201331700002101353700002701374700002301401856012701424 2022 eng d a0039-791100aDesign, synthesis of anticancer and anti-inflammatory 4-(1-methyl-1H-indol-3-yl)-6-(methylthio) pyrimidine-5-carbonitriles0 aDesign synthesis of anticancer and antiinflammatory 41methyl1Hin cMAR  a733-7440 v523 a

A novel series of 4-(1-methyl-1H-indol-3-yl)-6-(methylthio) pyrimidine-5-carbonitriles (4a-i) was synthesized and evaluated for anticancer potential against cell lines for breast cancer. Compounds 4b, 4e, and 4h exhibited prominent cytotoxicity against human breast carcinoma MCF-7 cell line with GI(50 )of 2.0, 0.5, and 0.5 mu M, respectively. Molecular docking study against EGFR tyrosine kinase could provide valuable insights into the plausible mechanism of action. The compounds could bind with significantly high binding affinity and their binding affinity scores could correlate well with the observed anticancer activity. Furthermore, compounds 4a, 4c, 4e, 4g, and 4i exhibited significant inflammatory activities as well which could expand the therapeutic domain of this novel series.

10aAnti-inflammatory10aAnticancer10aAntioxidant10aIndole10apyrimidine1 aBhale, Pravin, S.1 aChavan, Hemant1 aShringare, Sadanand, N.1 aKhedkar, Vijay, M.1 aTigote, Radhakrishna, M.1 aMali, Nikita, N.1 aJadhav, Tukaram, D.1 aKamble, Nitin, B.1 aKolat, Swati, P.1 aBandgar, Babasaheb, P.1 aPatil, Harshal, S. uhttps://library.ncl.res.in/content/design-synthesis-anticancer-and-anti-inflammatory-4-1-methyl-1h-indol-3-yl-6-methylthio02258nas a2200265 4500008004100000022001400041245015900055210006900214260000800283300001400291490000700305520133500312653001401647653002201661653002801683653002301711653001401734653001601748100001801764700002601782700001601808700001501824700002101839856013201860 2024 eng d a1570-180800aDesign, synthesis, anti-inflammatory evaluation and in silico molecular docking of novel furan-based derivatives as potential TNF-α production inhibitors0 aDesign synthesis antiinflammatory evaluation and in silico molec cJAN a2916-29250 v213 a

Introduction Inflammation is the first response and an alarming signal for the onset of chronic disease. Most of the anti-inflammatory drugs available in the market are reported to have undesirable gastrointestinal toxicities. Therefore, it is of urgent significance to develop anti-inflammatory drugs with low toxicity and good efficacy.Methods We created a targeted scaffold based on a literature review by combining the different structural characteristics of furan and benzyl amides into a single pharmacophore. A series of eighteen furan-based derivatives (1-18) were designed, synthesized for in vitro and in vivo anti-inflammatory activity. The characterization of synthesized compounds was elucidated by techniques like 1H-NMR, 13C-NMR, FT-IR and MS.Results The synthetic compounds were examined through molecular docking studies on TNF-alpha for probable binding mode and interactions with hydrophilic and hydrophobic pocket of TNF-alpha in comparison to standard drug (Indomethacin).Conclusion When compared to the standard treatment, compounds 18, 15 and 9 displayed a remarkable inhibitory effect on the production of TNF-alpha and in vivo inflammatory activity with no damage to stomach and reduction of LPO. The compounds 18, 15 and 9 might be a good consideration for potential anti-inflammatory agents.

10aanalgesic10aAnti-inflammatory10aFuran-based derivatives10aLipid peroxidation10aTNF-alpha10aulcerogenic1 aBhoge, Satish1 aSingh, Prabal, Pratap1 aDas, Deepak1 aAli, Yakub1 aDhulap, Abhijeet uhttps://library.ncl.res.in/content/design-synthesis-anti-inflammatory-evaluation-and-silico-molecular-docking-novel-furan-based02579nas a2200289 4500008004100000022001400041245013400055210006900189260000900258300001000267490000700277520160400284653002201888653003001910653001601940653001401956653001301970100002501983700002202008700002302030700002002053700002802073700002502101700001502126700002202141856012602163 2025 eng d a2045-232200aSynthesis, characterization, computational and biological evaluation of pyrazole hydrazones as promising anti-inflammatory agents0 aSynthesis characterization computational and biological evaluati cNOV  a422060 v153 a

In this study, two pyrazole-based hydrazone derivatives, 5-methyl-1-phenyl-4-(1-(2-phenylhydrazineylidene)ethyl)-1H-pyrazole (PMPH) and 1-(4-fluorophenyl)-5-methyl-4-(1-(2-phenylhydrazineylidene)ethyl)-1H-pyr azole (4F-PMPH), were synthesized and the structures of the compounds were elucidated through FT-IR, 1H and 13C NMR, and mass spectral methods. The anti-inflammatory potential was evaluated using the bovine serum albumin denaturation assay, with PMPH and 4F-PMPH showing maximum inhibition at 0.5 mg/mL, respectively, suggesting that fluorine substitution enhances bioactivity. Molecular docking studies against COX-II (PDB: 3LN1) revealed favorable binding energies of - 7.21 kcal/mol (PMPH) and - 8.03 kcal/mol (4F-PMPH). Molecular dynamics simulation of the best docked compound 4F-PMPH with COX-II (PDB: 3LN1) revealed a stable complex over a 100 ns simulation, supporting its potential as a promising inhibitor. In silico ADME analyses revealed pharmacokinetic behavior and drug-likeness. A comparative Density functional theory-based spectroscopic and electronic investigation was conducted using the B3LYP/6-31G(d,p) level of theory. Vibrational frequency analysis showed strong correlation between theoretical and experimental IR spectra. Frontier molecular orbital analysis, molecular electrostatic surface potential maps, Mulliken charges, electronic and global reactivity parameters were also studied. Besides, reduced density gradient, non-covalent interaction, electron localization function, and localized orbital locator maps were analyzed for both the compounds.

10aAnti-inflammatory10aDensity functional theory10aDrug design10aHydrazone10aPyrazole1 aDeshmukh, Hemant, S.1 aAdole, Vishnu, A.1 aFrit, Alfind, Paul1 aMali, Suraj, N.1 aYasin, Haya, Khader Ahm1 aPatil, Bhausaheb, N.1 aJanani, S.1 aJagdale, Bapu, S. uhttps://library.ncl.res.in/content/synthesis-characterization-computational-and-biological-evaluation-pyrazole-hydrazones