01950nas a2200193   4500008004100000245013500041210006900176260000800245300000900253490000700262520122700269100001801496700001601514700002901530700002201559700002201581700002101603856013201624       2015                        eng d00aMolecular docking and QSAR analyses for understanding the antimalarial activity of some 7-substituted-4-aminoquinoline derivatives0 aMolecular docking and QSAR analyses for understanding the antima  cSEP  a9-230 v773 a<p>The quinoline moiety is one of the widely studied scaffolds for generating derivatives with various pharmacophoric groups due to its potential antimalarial activities. In the present study, a series of 7-substituted-4-aminoquinoline derivatives were selected to understand their antimalarial properties computationally by molecular modeling techniques including 2D QSAR, comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA) and molecular docking. The 2D-QSAR model built with four descriptors selected by genetic algorithm technique and CoMFA model showed satisfactory statistical results (Q(2) = 0.540, R-ncv(2) = 0.881, F value = 157.09). A reliable CoMSIA model out of the fourteen different combinations has a Q(2) value of 0.638. The molecular docking studies of the compounds for 1CET as the protein target revealed that ten compounds showed maximum interactions with the binding site of the protein. The present study highlights the unique binding signatures of the ligands within the active site groove of the target and it explains the subtle differences in their EC50 values and their mechanism of inhibition. (C) 2015 Elsevier B.V. All rights reserved.</p>1 aShibi, I., G.1 aAswathy, L.1 aJisha, Radhakrishnan, S.1 aMasand, Vijay, H.1 aDivyachandran, A.1 aGajbhiye, J., M.  uhttps://library.ncl.res.in/content/molecular-docking-and-qsar-analyses-understanding-antimalarial-activity-some-7-substituted-402277nas a2200349   4500008004100000022001400041245014800055210006900203260000800272300001100280490000700291520108500298653002201383653001801405653001701423653001601440653004001456653002201496100002401518700002401542700002201566700002601588700002201614700002001636700002701656700002901683700002301712700002201735700002001757700002401777856012601801       2026                        eng d  a2365-654900aMethoxy substituted furan chalcones: an insight into anti-inflammatory, antioxidant, antidiabetic, antibacterial, and molecular docking studies0 aMethoxy substituted furan chalcones an insight into antiinflamma  cMAR  ae057980 v113 a<p>
	A series of methoxy-substituted furan-based chalcones (5a-m) were synthesized, characterized, and evaluated for in vitro anti-inflammatory, antioxidant, antidiabetic, and antibacterial activities. Among the series, compounds 5l, 5j, 5h, 5a, 5g, 5f, 5c, 5k, and 5e showed remarkable anti-inflammatory activity when compared to diclofenac sodium. The compounds 5k, 5e, 5m, 5h, and 5l showed outstanding activity in the DPPH free radical scavenging experiment, along with remarkable ferric ion reducing power activity in comparison to standard ascorbic acid. Compounds 5l, 5m, and 5g demonstrated significant alpha amylase inhibitory activity, comparable to that of the standard drug Acarbose, suggesting their potential as effective antidiabetic agents along with a good antibacterial profile against S. aureus and E. coli. The molecular docking studies revealed that compounds 5f and 5c showed the best docking profiles with BSA, while 5l and 5m demonstrated superior binding characteristics with amylase, highlighting their potential as promising bioactive candidates.</p>
10aAnti-inflammatory10aAntibacterial10aantidiabetic10aAntioxidant10amethoxy substituted furan chalcones10aMolecular docking1 aGhorpade, Sujay, A.1 aKulkarni, Arati, S.1 aDandge, Padma, B.1 aChaugule, Hanmant, N.1 aIngle, Snehal, S.1 aBavi, Rohit, S.1 aBhosale, Raghunath, B.1 aPeerzade, Nargisbano, A.1 aZaki, Magdi, E. A.1 aMasand, Vijay, H.1 aPatil, Nita, R.1 aJadhav, Shravan, Y.  uhttps://library.ncl.res.in/content/methoxy-substituted-furan-chalcones-insight-anti-inflammatory-antioxidant-antidiabetic