02107nas a2200181   4500008004100000245013800041210006900179260000800248300001400256490000700270520141800277100001901695700001801714700002201732700002501754700002201779856012401801       2017                        eng d00aComputational strategies to explore antimalarial thiazine alkaloid lead compounds based on an australian marine sponge plakortis lita0 aComputational strategies to explore antimalarial thiazine alkalo  cAUG  a2407-24290 v353 aIn this work, an attempt was made to propose new leads based on the natural scaffold Thiaplakortone-A active against malaria. The 2D QSAR studies suggested that three descriptors correlate with the anti-malarial activity with an R2 value of 0.814. Robustness, reliability and predictive power of the model were tested by internal validation, external validation, Y-scrambling and Applicability domain analysis. HQSAR studies were carried out as an additional tool to find the sub-structural fingerprints. The CoMFA and CoMSIA models gave Q2 values of 0.813 and 0.647, and R2ncv values of 0.994 and 0.984, respectively. Using the 2D-QSAR equation, the activity values of the seven modified compounds were calculated and it was found that three molecules showed good anti-malarial activity. Molecular docking of the 42 Thiaplakortone-A derivatives with P. falciparum calcium-dependent protein kinase 1 (PfCDPK1) was carried out to find out protein-ligand interactions. Data mining of the bioassay dataset AID: 504850 using the classifier based on Random Forest (RF) of Weka suggested that all of the eight molecules selected and three out of the seven virtual molecules were anti-malarial active. Both the virtual molecules and drug molecules were docked with CYP3A4, indicating that the virtual molecules could metabolize easily. Toxicity studies using Osiris shows that three molecules showed no toxic characters.1 aLilly, Aswathy1 aJisha, R., S.1 aMasand, Vijay, H.1 aGajbhiye, Jayant, M.1 aShibi, Indira, G.  uhttps://library.ncl.res.in/content/computational-strategies-explore-antimalarial-thiazine-alkaloid-lead-compounds-based01711nas a2200241   4500008004100000022001400041245007300055210006900128260000800197300001200205490000700217520095500224653003901179653001101218653000901229653001701238653001401255100002601269700002301295700002501318700002501343856010101368       2019                        eng d  a1061-186X00acRGD functionalized nanocarriers for targeted delivery of bioactives0 acRGD functionalized nanocarriers for targeted delivery of bioact  cFEB  a111-1240 v273 a<p>The integrins αvβ3 play a very imperative role in angiogenesis and are overexpressed in endothelial cells of the tumor. Recent years have witnessed huge exploration in the field of αvβ3 integrin-mediated bioactive targeting for treatment of cancer. In these studies, the cRGD peptide has been employed extensively owing to their binding capacity to the αvβ3 integrin. Principally, RGD-based approaches comprise of antagonist molecules of the RGD sequence, drug-RGD conjugates, and most importantly tethering of the nanocarrier surface with the RGD peptide as targeting ligand. Targeting tumor vasculature or cells via cRGD conjugated nanocarriers have emerged as a promising technique for delivering chemotherapeutic drugs and imaging agents for cancer theranostics. In this review, primary emphasis has been given on the application of cRGD-anchored nanocarriers for targeted delivery of drugs, imaging agents, etc. for tumor therapy.</p>
10aalpha(v)beta(3) integrin receptors10acancer10acRGD10ananocarriers10atargeting1 aGajbhiye, Kavita, Rai1 aGajbhiye, Virendra1 aSiddiqui, Imtiaz, A.1 aGajbhiye, Jayant, M.  uhttps://library.ncl.res.in/content/crgd-functionalized-nanocarriers-targeted-delivery-bioactives01465nas a2200217   4500008004100000022001400041245011800055210006900173260000900242300001200251490000700263520069100270653002600961653002600987653001601013100002201029700002301051700002501074700002101099856012701120       2024                        eng d  a1477-052000aCopper-mediated [3+2] oxidative cyclization of oxime acetate and its utility in the formal synthesis of fentiazac0 aCoppermediated 32 oxidative cyclization of oxime acetate and its  cJAN   a521-5280 v223 a<p>A new protocol for the direct synthesis of 2-aminothiazole has been developed from oxime acetate and readily available sodium thiocyanate using a copper catalyst. The present transformation has good functional group tolerance. Various thiazoles were smoothly synthesized in good to excellent yields. The applicability of the present method has been extended to the formal synthesis of the non-steroidal and anti-inflammatory drug, fentiazac via the Sandmeyer reaction and Suzuki coupling. The direct synthesis of 2-aminothiazole has been developed from oxime acetate using a copper catalyst. The applicability of the present method is used in the formal synthesis of fentiazac.</p>
10aBiological evaluation10aC-H functionalization10aVinylazides1 aJadhao, Nitin, L.1 aMusale, Harish, B.1 aGajbhiye, Jayant, M.1 aHumne, Vivek, T.  uhttps://library.ncl.res.in/content/copper-mediated-32-oxidative-cyclization-oxime-acetate-and-its-utility-formal-synthesis