02183nas a2200193 4500008004100000245018300041210006900224260000800293300001000301490000800311520144600319100001701765700001401782700001501796700002201811700002001833700001701853856011901870 2018 eng d00aFacile one-pot multicomponent synthesis and molecular docking studies of steroidal oxazole/thiazole derivatives with effective antimicrobial, antibiofilm and hemolytic properties0 aFacile onepot multicomponent synthesis and molecular docking stu cJUN a22-360 v1343 aA series of steroidal oxazole and thiazole derivatives have been synthesized employing thiosemicarbazide/semicarbazide hydrochloride and ethyl 2-chloroacetoacetate with a simple and facile one-pot multicomponent reaction pathway. The antimicrobial activity of newly synthesized compounds were evaluated against four bacterial strains namely Gram-negative (Escherichia coli and Pseudomonas aeruginosa) and Gram-positive bacteria (Staphylococcus aureus and Listeria monocytogenes) in addition to pathogenic fungi (Candida albicans and Cryptococcus neofonnans). Bioactivity assay manifested that most of the compounds exhibited good antimicrobial activity. To provide additional insight into antimicrobial activity, the compounds were also tested for their antibiofilm activity against S. aureus biofilm. Moreover, molecular docking study shows binding of compounds with amino acid residues of DNA gyrase and glucosamine-6-phosphate synthase (promising antimicrobial target) through hydrogen bonding interactions. Hemolytic activity have been also investigated to ascertain the effect of compounds over RBC lysis and results indicate good prospects for biocompatibility. The expedient synthesis of steroidal heterocycles, effective antibacterial and antifungal behavior against various clinically relevant human pathogens, promising biocompatibility offer opportunities for further modification and potential applications as therapeutic agents.1 aAnsari, Anam1 aAli, Abad1 aAsif, Mohd1 aRauf, Mohd, Ahmar1 aOwais, Mohammad1 aShamsuzzaman uhttps://library.ncl.res.in/content/facile-one-pot-multicomponent-synthesis-and-molecular-docking-studies-steroidal01276nas a2200181 4500008004100000022001400041245011200055210006900167260000800236300001200244490000700256520064400263100001700907700001400924700001500938700001700953856012400970 2018 eng d a1144-054600aMicrowave-assisted MgO NP catalyzed one-pot multicomponent synthesis of polysubstituted steroidal pyridines0 aMicrowaveassisted MgO NP catalyzed onepot multicomponent synthes cJAN a184-1970 v423 a

The present study reports a highly efficient and green synthetic route for the synthesis of steroidal pyridines. The synthetic methodology involves a microwave-assisted one-pot multicomponent reaction using MgO NPs as a heterogeneous, mild and reusable catalyst. The synthesized MgO NPs were characterized by FTIR, TGA/DTA and XRD analyses. The remarkable features of this protocol include simple operational procedure, shorter reaction profiles, mild reaction conditions, minimal chemical waste and economic viability. The recyclability of the catalyst and high yield of products make the proposed method a sustainable alternative.

1 aAnsari, Anam1 aAli, Abad1 aAsif, Mohd1 aShamsuzzaman uhttps://library.ncl.res.in/content/microwave-assisted-mgo-np-catalyzed-one-pot-multicomponent-synthesis-polysubstituted02928nas a2200193 4500008004100000245013200041210006900173260000800242300001200250490000700262520224300269100001302512700001402525700001502539700001602554700001702570700001902587856012802606 2019 eng d00aDiscovery of a novel oxadiazine derivative of glucocorticoids endowed with DNA binding activities and molecular docking studies0 aDiscovery of a novel oxadiazine derivative of glucocorticoids en cAPR a536-5460 v133 a

A series of new glucocorticoid oxadiazines (4-6) were synthesized by reacting glucocorticoids (1-3) with thiosemicarbazide and its derivatives. The structural assignment of products is confirmed on the basis of IR, H-1 NMR, C-13 NMR, MS and analytical data. The synthesized compounds (4-6) obeyed the Lipinski's "Rule of Five" analysis based on a computational prediction of molecular and pharmacokinetic properties. The interaction studies of compounds (4-6) with DNA were carried out by employing single-cell gel electrophoresis (comet assay), UV-vis and fluorescence spectroscopy. Compounds (4-6) were found capable of cellular DNA degradation breakage in isolated normal human lymphocytes. Viscometric and steady-state measurements further correlated with the comet assay studies. Hence, it could be suggested that the glucocorticoid compounds bearing a core oxadiazine scaffold would be a potent biological agent. Molecular docking studies further characterize the interaction of the synthesized compounds with DNA.

1 aSultanat1 aAli, Abad1 aAsif, Mohd1 aRizvi, Asim1 aFarhan, Mohd1 aZaman, Shamsuz uhttps://library.ncl.res.in/content/discovery-novel-oxadiazine-derivative-glucocorticoids-endowed-dna-binding-activities-and01466nas a2200193 4500008004100000022001400041245011700055210006900172260000800241300001400249490000700263520077500270100002201045700002801067700001401095700001801109700002001127856012501147 2019 eng d a2041-652000aNickel-catalyzed C-H alkylation of indoles with unactivated alkyl chlorides: evidence of a Ni(i)/Ni(iii) pathway0 aNickelcatalyzed CH alkylation of indoles with unactivated alkyl  cNOV a9493-95000 v103 a

A mild and efficient nickel-catalyzed method for the coupling of unactivated primary and secondary alkyl chlorides with the C-H bond of indoles and pyrroles is described which demonstrates a high level of chemo and regioselectivity. The reaction tolerates numerous functionalities, such as halide, alkenyl, alkynyl, ether, thioether, furanyl, pyrrolyl, indolyl and carbazolyl groups including acyclic and cyclic alkyls under the reaction conditions. Mechanistic investigation highlights that the alkylation proceeds through a single-electron transfer (SET) process with Ni(i)-species being the active catalyst. Overall, the alkylation follows a Ni(i)/Ni(iii) pathway involving the rate-influencing two-step single-electron oxidative addition of alkyl chlorides.

1 aPandey, Dilip, K.1 aAnkade, Shidheshwar, B.1 aAli, Abad1 aVinod, C., P.1 aPunji, Benudhar uhttps://library.ncl.res.in/content/nickel-catalyzed-c-h-alkylation-indoles-unactivated-alkyl-chlorides-evidence-niiniiii02416nas a2200229 4500008004100000022001400041245011700055210006900172260000800241300001100249490000800260520165100268653001701919653002401936653001301960653001901973100001701992700001402009700001502023700001702038856013102055 2019 eng d a0039-128X00aSteroidal thiazolidinone derivatives: design, synthesis and their molecular interaction with human serum albumin0 aSteroidal thiazolidinone derivatives design synthesis and their  cAUG a99-1130 v1483 a

A series of steroidal thiazolidinone derivatives have been synthesized through one-pot multicomponent reaction involving steroidal ketone, thiosemicarbazide/methyl-thiosemicarbazide and DMAD in presence of AlCl3 as a Lewis acid catalyst. Among all the synthesized steroidal thiazolidinone derivatives, compound 7-9 (ST 7-9) were investigated for their in vitro molecular interaction with human serum albumin. Intrinsic fluorescence spectroscopy, constant wavelength synchronous fluorescence spectroscopy, circular dichroism and UV-visible absorption techniques have been exploited to characterize the binding phenomena in phosphate buffer solution at pH 7.4. The experimental results indicated that ST 7-9 bind to HSA and the intrinsic fluorescence of HSA was quenched through static quenching mechanism. The binding parameters were calculated and the binding constants obtained were 1.44 x 10(5) M-1 for ST 7, 0.84 x 10(5) M-1 for ST 8 and 1.06 x 10(5) M-1 for ST 9. Circular dichroism analysis confirms that the presence of ST 7-9, altered the secondary structure of HSA due to partial unfolding of the polypeptide chain. Furthermore, hemolytic activity assay demonstrated that the synthesized steroidal thiazolidinone derivatives have good compatibility towards human red blood cells. Finally, molecular docking studies revealed that the steroidal thiazolidinones can bind in the hydrophobic cavity of HSA, by hydrophobic and hydrogen bonding interaction. These results provided valuable information about the binding mechanism of ST 7-9 with HSA and play a pivotal role in the development of steroidal heterocycle inspired compounds.

10aheterocycles10aHuman serum albumin10asteroids10aThiazolidinone1 aAnsari, Anam1 aAli, Abad1 aAsif, Mohd1 aShamsuzzaman uhttps://library.ncl.res.in/content/steroidal-thiazolidinone-derivatives-design-synthesis-and-their-molecular-interaction-human