01529nas a2200181 4500008004100000245009000041210006900131260000800200300001000208490000600218520089800224100002901122700002101151700002401172700001901196700002101215856011101236 2015 eng d00aAntimycobacterium activity of coumarins from fruit pulp of aegle marmelos (L.) correa0 aAntimycobacterium activity of coumarins from fruit pulp of aegle cJUL a39-440 v53 a

Phytochemical investigation of n-butanol fraction of acetone extract of Aegle marmelos fruit has afforded four compounds coumarins marmelosin (1), marmin (2) and xanthotoxol (3) and flavonoid kaempferol 3- O-rhamnoside, afzelin (4). All the isolated compounds were evaluated for their antimycobacterium activity against Mycobacterium tuberculosis H37Ra and Mycobacterium bovis. Compounds 1 and 2 exhibited antimycobacterium activity against M. tuberculosis H37Ra with an IC50 12.46 µg/mL and 4.31 µg/mL respectively whereas, at 100 µg/mL, 62.5% and 82.4% growth inhibition of M. bovis was observed respectively. Compounds 1 and 2 were also evaluated against two gram positive bacteria Staphylococcus aureus, Bacillus subtilis and one gram negative bacteria Escherichia coli. Compound 1 at 100 µg/mL, showed growth inhibition, 64.6% and 74.9% of E. coli and B. subtilis respectively.

1 aChinchansure, Ashish, A.1 aShamnani, Neelam1 aArkile, Manisha, A.1 aSarkar, Dhiman1 aJoshi, Swati, P. uhttps://library.ncl.res.in/content/antimycobacterium-activity-coumarins-fruit-pulp-aegle-marmelos-l-correa02356nas a2200289 4500008004100000022001400041245009700055210006900152260007300221300001200294490000700306520133900313653002601652653002801678653001701706653001701723653001801740653001701758100001701775700002301792700002401815700002901839700002501868700001901893700002601912856012801938 2015 eng d a0924-857900aChemical and biological metal nanoparticles as antimycobacterial agents: a comparative study0 aChemical and biological metal nanoparticles as antimycobacterial aPO BOX 211, 1000 AE AMSTERDAM, NETHERLANDSbELSEVIER SCIENCE BVcAUG a183-1880 v463 a

Resistance among mycobacteria leading to multidrug-resistant and extensively drug-resistant tuberculosis is a major threat. However, nanotechnology has provided new insights in drug delivery and medicine development. This is the first comparative report to determine the activity of chemically and biologically synthesised silver nanoparticles (AgNPs) and gold nanoparticles (AuNPs) against mycobacteria. Screening data revealed the high mycobactericidal efficiency of AgNPs, with minimum inhibitory concentrations (MICs) of <3 mu g/mL, whereas no such activity was exhibited by AuNPs at concentrations up to 100 mu g/mL. Moreover, in vitro and ex vivo THP-1 infection model assays showed greater efficacy of chemical AgNPs compared with biogenic AgNPs to inhibit active and dormant stage mycobacterial growth. Up to 40% cytotoxicity against human cell lines was observed at a AgNP concentration of 10 x MIC (30 mu g/mL) after 48 h. AgNPs were shown to have more specificity towards mycobacteria than towards other Gram-negative and Gram-positive pathogenic bacteria. The selectivity index was found to be in the range of 11-23, indicating the potential of these nanoparticles for use in developing new therapeutics for tuberculosis. (C) 2015 Elsevier B.V. and the International Society of Chemotherapy. All rights reserved.

10aAntibiotic resistance10aAntimycobacterial agent10aCytotoxicity10aMycobacteria10aNanoparticles10atuberculosis1 aSingh, Richa1 aNawale, Laxman, U.1 aArkile, Manisha, A.1 aShedbalkar, Utkarsha, U.1 aWadhwani, Sweety, A.1 aSarkar, Dhiman1 aChopade, Balu, Ananda uhttps://library.ncl.res.in/content/chemical-and-biological-metal-nanoparticles-antimycobacterial-agents-comparative-study-001879nas a2200325 4500008004100000022001400041245012300055210006900178260007100247300001400318490000600332520075200338653002101090653002801111653001701139653002301156653003101179653001601210653001201226100002401238700001801262700002401280700001601304700002101320700002401341700002601365700001901391700002301410856012001433 2015 eng d a1948-587500aDesign and synthesis of a focused library of diamino triazines as potential mycobacterium tuberculosis DHFR inhibitors0 aDesign and synthesis of a focused library of diamino triazines a a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcNOV a1140-11440 v63 a

We report design of a series of 2,4-diamino triazines as Mycobacterium tuberculosis (Mtb) dihydrofolate reductase inhibitors. The synthesized compounds were evaluated against Mtb (H(37)Rv and Dormant stage H37Ra), their cytotoxicity was assessed (HepG2 and A549 cell lines), and selectivity toward Mtb was evaluated by testing against other bacterial strains. Some derivatives showed promising activity along with low cytotoxicity. The most potent compound in the whole cell assay (MIC 0.325 mu M against H(37)Rv) showed selectivity in the enzyme assay and exhibited synergy with second line anti-TB agent p-amino salicylic acid. This study therefore provides promising molecules for further development as antituberculosis DHFR inhibitors.

10aDiamino triazine10adihydrofolate reductase10aenzyme assay10amolecular modeling10aMycobacterium tuberculosis10aselectivity10asynergy1 aLele, Arundhati, C.1 aRaju, Archana1 aKhambete, Mihir, P.1 aRay, M., K.1 aRajan, M., G. R.1 aArkile, Manisha, A.1 aJadhav, Nandadeep, J.1 aSarkar, Dhiman1 aDegani, Mariam, S. uhttps://library.ncl.res.in/content/design-and-synthesis-focused-library-diamino-triazines-potential-mycobacterium-002190nas a2200193 4500008004100000245010600041210006900147260000800216300001200224490000600236520148400242100002901726700002401755700001901779700002801798700001901826700002101845856013001866 2015 eng d00aLeucas mollissima, a source of bioactive compounds with antimalarial and antimycobacterium activities0 aLeucas mollissima a source of bioactive compounds with antimalar cJAN ae35-e380 v23 a

A phytochemical investigation of the acetone extract from the aerial parts of Leucas mollissima afforded one new (−)epi-marmelo lactone, (2 S, 4R, 6 S)-2,6-dimethyl-6 hydroxy-7-ene-4-olide (1), along with five known compounds, schensianol A (2), vanillin (3), β-hydroxy propiovanillone (4), lanost-9(11),25-diene-3β,24β-diol (5), and lanost-9(11),23E(24)-diene-3β,25-diol (6). Similarly, an investigation of the methanol extract of the aerial parts of L. mollissima resulted in the isolation of three known compounds, (+)-syringaresinol (7), anisofolin A (8), and apigenin 7-O-β-D(− 6′′-p-E-coumaroyl)-glucoside (9). Structure elucidation of the isolated compounds was carried out using detailed analysis of 1D and 2D nuclear magnetic resonance. All compounds were evaluated for antimalarial activity against Plasmodium falciparum (3D7) and for antimycobacterium activity against Mycobacterium tuberculosis H37Ra and Mycobacterium bovis. Compound 8 was found to have promising antimalarial activity (IC50 4.39 ± 0.25 µM), promising antimycobacterium activity [IC50 4.50 ± 0.75 µM (3.31 µg/mL)] against M. tuberculosis H37Ra and at 100 µg/mL, showed 55.6 % inhibition of M. bovis. Compound 9 showed moderate inhibition of P. falciparum growth (35 % inhibition at 10 µM) with respect to the positive control atovaquone and 67.4 % inhibition against M. bovis at 100 µg/mL with respect to the positive control rifampicin.

1 aChinchansure, Ashish, A.1 aArkile, Manisha, A.1 aShukla, Anurag1 aShanmugam, Dhanasekaran1 aSarkar, Dhiman1 aJoshi, Swati, P. uhttps://library.ncl.res.in/content/leucas-mollissima-source-bioactive-compounds-antimalarial-and-antimycobacterium-activities01851nas a2200193 4500008004100000245012800041210006900169260000800238300001200246490000600258520112400264100001901388700002901407700002501436700002401461700001901485700002101504856013201525 2015 eng d00aRottlerin derivatives and other compounds from mallotus philippinensis fruits and their potential antimycobactrial activity0 aRottlerin derivatives and other compounds from mallotus philippi cJUN ae28-e300 v23 a

The methanolic extract of the fruits of Mallotus philippinensis afforded 13 compounds, 7,11-diketo-lanost-3-ol (1, as acetate), lanosta-8-ene-3β-ol (2, as acetate), pregnenolone (3, as acetate), trans-chalcone (4), kamalachalcone E (5), oleanolic acid (6), gallic acid (7), kaempferol (8), myricetin (9), 1-(5,7-dihydroxy-2,2,6-trimethyl-2 H-1-benzopyran-8-yl)-3-phenyl-2-propen-1-one (10), 4′-hydroxyisorottlerin (11), rottlerin (12), and shikimic acid (13). Compound 1 was isolated as a new natural product and its structure was elucidated by 1D and 2D nuclear magnetic resonance analyses including heteronuclear single quantum correlation, heteronuclear multiple-bond correlation, correlation spectroscopy, and nuclear Overhauser effect spectroscopy experiments. All of the isolated compounds were evaluated for their antimycobacterium activity against Mycobacterium tuberculosis H37Ra. Compounds 11 and 12 exhibited promising inhibitory activity with IC50 values of 0.89 ± 0.33 µg/mL (MIC 2.06 ± 0.41 µg/mL) and 7.59 ± 0.42 µg/mL (MIC 11.56 ± 0.35 µg/mL), respectively.

1 aBhardwaj, Rima1 aChinchansure, Ashish, A.1 aKulkarni, Roshan, R.1 aArkile, Manisha, A.1 aSarkar, Dhiman1 aJoshi, Swati, P. uhttps://library.ncl.res.in/content/rottlerin-derivatives-and-other-compounds-mallotus-philippinensis-fruits-and-their-potential01535nas a2200241 4500008004100000022001400041245010100055210006900156260000800225300001400233490000600247520070700253100002500960700002500985700002101010700002201031700002301053700002401076700002601100700002301126700001901149856012501168 2015 eng d a2040-250300aSynthesis and evaluation of thieno[2,3-d]pyrimidin-4(3H)-ones as potential antitubercular agents0 aSynthesis and evaluation of thieno23dpyrimidin43Hones as potenti cAUG a2209-22150 v63 a

A number of thieno[2,3-d]pyrimidin-4(3H)-ones were designed, synthesized and screened against Mycobacteria as a part of our program to develop new antitubercular agents. It was observed that some of the compounds have significant antimycobacterial activity against Mycobacterium tuberculosis H37Ra (ATCC 25177) and Mycobacterium bovis BCG (ATCC 35743). The active compounds were studied for cytotoxicity against four cell lines and were found to be non-cytotoxic. The results showed that compounds 13b and 29e were found to exhibit very good antimycobacterial activity (MIC in the range of 6-8 mu M) and the thienopyrimidinones as a class have potential to be developed as antitubercular agents.

1 aBorate, Hanumant, B.1 aAnnadate, Ritesh, A.1 aVagh, Sandip, S.1 aPisal, Mahesh, M.1 aDeokate, Sagar, B.1 aArkile, Manisha, A.1 aJadhav, Nandadeep, J.1 aNawale, Laxman, U.1 aSarkar, Dhiman uhttps://library.ncl.res.in/content/synthesis-and-evaluation-thieno23-dpyrimidin-43h-ones-potential-antitubercular-agents02112nas a2200241 4500008004100000245013000041210006900171260000800240300001200248490000800260520125600268100002401524700002601548700002601574700002301600700002401623700001801647700001901665700001801684700002001702700001901722856012901741 2016 eng d00aDesign, synthesis and biological evaluation of novel azaspiro analogs of linezolid as antibacterial and antitubercular agents0 aDesign synthesis and biological evaluation of novel azaspiro ana cOCT a475-4870 v1223 a

The design, synthesis and antimicrobial evaluation of a novel series of azaspiro analogues of linezolid (1) have been described. Linezolid comprises of a morpholine ring which is known for its metabolism related liabilities. Therefore, the key modification made in the linezolid structure was the replacement of morpholine moiety with its bioisostere, 2-oxa-6-azaspiro[3.3]heptane. Furthermore, the replacement of N-acetyl terminal of 1 with various aromatic or aliphatic functionalities was carried out. The title compounds were evaluated against a panel of Gram-positive and Gram-negative bacteria and Mycobacterium tuberculosis. Subsequent structure-activity relationship (SAR) studies identified several compounds with mixed antibacterial and antitubercular profiles. Compound 22 (IC50 0.72, 0.51, 0.88, 0.49 mu g/mL for Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, Bacillus subtilis, respectively) exhibited similar antibacterial profile as I. The N-acetyl derivative 18 was similar to 1 in antitubercular profile. Thus, the present study successfully demonstrated the use of azaspiro substructure in the medicinal chemistry of antibacterial and antitubercular agents. (C) 2016 Elsevier Masson SAS. All rights reserved.

1 aGadekar, Pradip, K.1 aRoychowdhury, Abhijit1 aKharkar, Prashant, S.1 aKhedkar, Vijay, M.1 aArkile, Manisha, A.1 aManek, Hardik1 aSarkar, Dhiman1 aSharma, Rajiv1 aVijayakumar, V.1 aSarveswari, S. uhttps://library.ncl.res.in/content/design-synthesis-and-biological-evaluation-novel-azaspiro-analogs-linezolid-antibacterial01575nas a2200253 4500008004100000022001400041245007200055210006800127260010600195300001400301490000700315520067400322653001900996653001701015653001901032653002801051100003001079700002401109700002401133700001701157700001901174700002601193856010201219 2016 eng d a0960-894X00aFacile synthesis of 1,3-thiazolidin-4-ones as antitubercular agents0 aFacile synthesis of 13thiazolidin4ones as antitubercular agents aTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLANDbPERGAMON-ELSEVIER SCIENCE LTDcAPR a1704-17080 v263 a

We have developed, highly efficient, one-pot, solvent-free, [Et3NH][HSO4] catalyzed multicomponent reaction protocol for the synthesis of 1,3-thiazolidin-4-ones in excellent yields. For the first time, the 1,3-thiazolidin-4-ones were evaluated in vitro for their antimycobacterial activity against Mycobacterium tuberculosis dormant MTB H37Ra and Mycobacterium bovis BCG strains. Among the synthesized basic 1,3-thiazolidin-4-ones, particularly the compounds 4c, 4d, 4e, 4f, 4h, 4i and 4j displays promising antitubercular activity along with no significant cytotoxicity against the cell lines MCF-7, A549 and HCT-116. (C) 2016 Elsevier Ltd. All rights reserved.

10aAntitubercular10aCytotoxicity10aGreen protocol10aMulticomponent reaction1 aSubhedar, Dnyaneshwar, D.1 aShaikh, Mubarak, H.1 aArkile, Manisha, A.1 aYeware, Amar1 aSarkar, Dhiman1 aShingate, Bapurao, B. uhttps://library.ncl.res.in/content/facile-synthesis-13-thiazolidin-4-ones-antitubercular-agents-101733nas a2200205 4500008004100000245011600041210006900157260000800226300001400234490000700248520098800255100002401243700002501267700002301292700002401315700002301339700001901362700001901381856012701400 2016 eng d00aIn vitro and ex vivo antitubercular activity of diarylheptanoids from the rhizomes of alpinia officinarum hance0 aIn vitro and ex vivo antitubercular activity of diarylheptanoids cMAR a2825-28300 v303 a

Phytochemical investigation of methanol extract of the rhizomes of Alpinia officinarum Hance afforded four known diarylheptanoids 1,7-diphenylhept-4-en-3-one (1), 5-hydroxy-1,7-diphenyl-3-heptanone (2), 5-hydroxy-7-(4 ''-hydroxy-3 ''-methoxyphenyl)-1-phenyl-3-heptanone (3), and 7-(4 ''-hydroxy-3 ''-methoxyphenyl)-1-phenyl heptan-3-one (4).The acetate derivative of (4), 7-(4 ''-actetate-3 ''-methoxy phenyl)-1-phenyl heptan-3-one (5), was prepared. These diarylheptanoids exhibited promising in vitro and ex vivo antitubercular activity for the first time against dormant Mycobacterium tuberculosis H37Ra with the IC50 values between 0.3447.69 and 0.1322.91 mu M, respectively. All compounds showed comparable activity against Mycobacterium bovis BCG (dormant phage) and did not show any activity against two gram + ve and two gram -ve bacterial strains. These compounds were also weakly cytotoxic up to 300 mu M against three human cancer cell lines THP-1, Panc-1 and A549.

1 aHonmore, Varsha, S.1 aRojatkar, Supada, R.1 aNawale, Laxman, U.1 aArkile, Manisha, A.1 aKhedkar, Vijay, M.1 aNatu, Arun, D.1 aSarkar, Dhiman uhttps://library.ncl.res.in/content/vitro-and-ex-vivo-antitubercular-activity-diarylheptanoids-rhizomes-alpinia-officinarum01752nas a2200169 4500008004100000245017100041210006900212260000800281300001200289490000600301520106100307100002401368700002401392700001901416700002801435856011901463 2016 eng d00aNaturally occurring anti-TB agents: isolation, chemical transformations and in vitro antitubercular activities of secondary metabolites of rhizomes of alpinia galanga0 aNaturally occurring antiTB agents isolation chemical transformat cSEP ae55-e590 v33 a

A bioactivity-guided chemical examination of the acetone extract of the rhizomes of Alpinia galanga led to the isolation of six sec-ondary metabolites, eucalyptol derivative (1)andphenylpropa-noids (2–6). The structures of all of the isolated compounds (1–6)wereelucidatedonthebasisoftheirspectraldata.Theisolatedcompounds (1–6)werein vitro assayed against active and dor-mant phenotypes of Mycobacterium tuberculosis H37Ra, respec-tively. Interestingly, 1′S-1′-acetoxychavicol acetate (2)showedgood antitubercular activities against both active and dormantphenotypes of M. tuberculosis with IC50 values of 1.04 µM and2.69 µM, respectively. Tsuji-Trost and homodimerization reac-tions of the active compound (2)respectivelyresultedinthefor-mation of two analogues, 7and 8.Bothofthesesynthesizedana-logues were also found to be active in vitro against active [IC50 sof3.24 and 3.87 µM, respectively, for compounds 7and 8]anddor-mant [IC50 sof8.33and2.41µM,respectively,forcompounds7and 8]phenotypesofM. tuberculosis H37Ra, respectively.

1 aValkute, Tushar, R.1 aArkile, Manisha, A.1 aSarkar, Dhiman1 aBhattacharya, Asish, K. uhttps://library.ncl.res.in/content/naturally-occurring-anti-tb-agents-isolation-chemical-transformations-and-vitro01917nas a2200181 4500008004100000245011400041210006900155260000800224300001200232490000600244520124400250100002901494700002401523700002301547700001901570700002101589856012501610 2016 eng d00aNew dinor-cis-labdane diterpene and flavonoids with antimycobacterium activity from colebrookea oppositifolia0 aNew dinorcislabdane diterpene and flavonoids with antimycobacter cMAR ae20-e240 v33 a

The new 14,15-dinor-cis-labdane diterpene, named (+)-14,15-dinor-9α-hydroxy-cis-labd-11(E)-en-13-one (1), was isolated from the acetone extract of the aerial parts of Colebrookea oppositifolia, along with the known compounds alnustin (2), mosloflavone (3), flindulatin (4), 5,6,7-trimethoxy baicalein (5), tanetin (6), scutellarein 4′-methyl ether (7), apigenin (8), caffeic acid (9), anisofolin A (10), apigetrin (11), and forsythoside A (12). Structures of the new and known compounds were established by detailed analysis of 1D and 2D nuclear magnetic resonance studies. The isolated compounds 1–12 were evaluated for their antimycobacterium activity against Mycobacterium tuberculosis H37Ra and Mycobacterium bovis in both dormant and active phases. Compounds 1, 7, and 8 exhibited inhibitory activity against M. tuberculosis with IC50 values in the range of 8.1–55.0 µM (MIC 14.4–119.7 µM) in the active phase and 7.4–43.5 µM (MIC 11.5–123.3 µM) in the dormant phase. Similarly 1, 7, and 8 exhibited inhibitory activity against M. bovis with IC50 values in the range of 4.1–98.5 µM (MIC 13.7–161.0 µM) in the active phase and 4.1–111.1 µM (MIC 13.0–166.4 µM) in the dormant phase.

1 aChinchansure, Ashish, A.1 aArkile, Manisha, A.1 aShinde, Dinesh, R.1 aSarkar, Dhiman1 aJoshi, Swati, P. uhttps://library.ncl.res.in/content/new-dinor-cis-labdane-diterpene-and-flavonoids-antimycobacterium-activity-colebrookea03131nas a2200301 4500008004100000022001400041245008900055210006900144260008400213300001600297490000700313520210200320653002802422653001702450653002002467653001702487653001802504653001702522100001702539700001902556700002402575700002102599700002502620700002002645700001902665700002602684856011902710 2016 eng d a1178-201300aPhytogenic silver, gold, and bimetallic nanoparticles as novel antitubercular agents0 aPhytogenic silver gold and bimetallic nanoparticles as novel ant aPO BOX 300-008, ALBANY, AUCKLAND 0752, NEW ZEALANDbDOVE MEDICAL PRESS LTDcMAY a1889—18970 v113 a

Purpose: Multi- and extensively drug-resistant tuberculosis (TB) is a global threat to human health. It requires immediate action to seek new antitubercular compounds and devise alternate strategies. Nanomaterials, in the present scenario, have opened new avenues in medicine, diagnosis, and therapeutics. In view of this, the current study aims to determine the efficacy of phytogenic metal nanoparticles to inhibit mycobacteria. Methods: Silver (AgNPs), gold (AuNPs), and gold-silver bimetallic (Au-AgNPs) nanoparticles synthesized from medicinal plants, such as Barleria prionitis, Plumbago zeylanica, and Syzygium cumini, were tested against Mycobacterium tuberculosis and M. bovis BCG. In vitro and ex vivo macrophage infection model assays were designed to determine minimum inhibitory concentration (MIC) and half maximal inhibitory concentration of nanoparticles. Microscopic analyses were carried out to demonstrate intracellular uptake of nanoparticles in macrophages. Besides this, biocompatibility, specificity, and selectivity of nanoparticles were also established with respect to human cell lines. Results: Au-AgNPs exhibited highest antitubercular activity, with MIC of <2.56 mu g/mL, followed by AgNPs. AuNPs did not show such activity at concentrations of up to 100 mu g/mL. In vitro and ex vivo macrophage infection model assays revealed the inhibition of both active and dormant stage mycobacteria on exposure to Au-AgNPs. These nanoparticles were capable of entering macrophage cells and exhibited up to 45% cytotoxicity at 30 mu g/mL (ten times MIC concentration) after 48 hours. Among these, Au-AgNPs synthesized from S. cumini were found to be more specific toward mycobacteria, with their selectivity index in the range of 94-108. Conclusion: This is the first study to report the antimycobacterial activity of AuNPs, AgNPs, and Au-AgNPs synthesized from medicinal plants. Among these, Au-AgNPs from S. cumini showed profound efficiency, specificity, and selectivity to kill mycobacteria. These should be investigated further to develop novel TB nanoantibiotics.

10aAntimycobacterial agent10aCytotoxicity10adrug resistance10aMycobacteria10aNanoparticles10atuberculosis1 aSingh, Richa1 aNawale, Laxman1 aArkile, Manisha, A.1 aWadhwani, Sweety1 aShedbalkar, Utkarsha1 aChopade, Snehal1 aSarkar, Dhiman1 aChopade, Balu, Ananda uhttps://library.ncl.res.in/content/phytogenic-silver-gold-and-bimetallic-nanoparticles-novel-antitubercular-agents02397nas a2200301 4500008004100000022001400041245012900055210006900184260010600253300001200359490000700371520132200378653000601700653000601706653001501712653002001727653001601747653001901763653001801782100002401800700003001824700002401854700002301878700002601901700001901927700002601946856012301972 2016 eng d a0960-894X00aSynthesis and bioactivity of novel triazole incorporated benzothiazinone derivatives as antitubercular and antioxidant agent0 aSynthesis and bioactivity of novel triazole incorporated benzoth aTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLANDbPERGAMON-ELSEVIER SCIENCE LTDcJAN a561-5690 v263 a

In search of new active molecules against Mycobacterium tuberculosis (MTB) H37Ra and M. bovis BCG, a small focused library of benzothiazinone based 1,2,3-triazoles has been efficiently prepared via click chemistry approach. Several derivatives were found to be promising inhibitors of MTB and M. bovis BCG characterized by lower MIC values (27.34-29.37 mu g/mL). Among all the synthesized compounds, 6c and 6e is the most active compound against MTB and M. bovis BCG. The compounds were further tested for anti-proliferative activity against HeLa, A549 and A431 cell lines using MTT assay and showed no significant cytotoxic activity at the maximum concentration evaluated. Further, the synthesized compounds were found to have potential antioxidant activity with IC50 range = 14.14-47.11 mu g/mL. Furthermore, to rationalize the observed biological activity data, the molecular docking study also been carried out against a potential target MTB DprE1, which revealed a significant correlation between the binding score and biological activity for these compounds. The results of the in vitro and in silico study suggest that the triazole incorporated benzothiazinone may possess the ideal structural requirements for further development of novel therapeutic agents. (C) 2015 Elsevier Ltd. All rights reserved.

10a110a210a3-Triazole10aADME prediction10aAntioxidant10aAntitubercular10aDocking study1 aShaikh, Mubarak, H.1 aSubhedar, Dnyaneshwar, D.1 aArkile, Manisha, A.1 aKhedkar, Vijay, M.1 aJadhav, Nandadeep, J.1 aSarkar, Dhiman1 aShingate, Bapurao, B. uhttps://library.ncl.res.in/content/synthesis-and-bioactivity-novel-triazole-incorporated-benzothiazinone-derivatives-002327nas a2200313 4500008004100000022001400041245010800055210006900163260010600232300001400338490000700352520125400359653001201613653001201625653001801637653001301655653001901668653001701687100001901704700002201723700002001745700001901765700002401784700001501808700001901823700002301842700002101865856012701886 2016 eng d a0960-894X00aSynthesis and docking studies of pyrazine-thiazolidinone hybrid scaffold targeting dormant tuberculosis0 aSynthesis and docking studies of pyrazinethiazolidinone hybrid s aTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLANDbPERGAMON-ELSEVIER SCIENCE LTDcMAY a2224-22280 v263 a

The persistence of Mycobacterium tuberculosis (MTB) in dormant stage assists the pathogen to develop resistance against current antimycobactrial drugs. To address this issue, we report herein the synthesis of N-(4-oxo-2 substituted thiazolidin-3yl) pyrazine-2-carbohydrazide derivatives designed by following the molecular hybridization approach using pyrazine and thiazolidenone scaffolds. The compounds were evaluated against MTB H37Ra and Mycobacterium bovis BCG in dormancy model. Most of the compounds had IC50 values in 0.3-1 mu g/ml range. The active compounds were further tested for anti-proliferative activity against THP-1, Panc-1, A549, and MCF-7 cell lines using MTT assay and exhibited no significant cytotoxicity. We also report molecular docking studies using active analogs and MTB Decaprenylphosphoryl-beta-D-ribose-2'-epimerase (DprE1) to rationalize the biological activity and to provide an insight into the probable mechanism of action and binding mode of hybridized structures. The results obtained validate the use of molecular hybridization approach and also suggest that reported compounds can provide a novel pharmacophore to synthesize lead compounds against dormat MTB. (C) 2016 Elsevier Ltd. All rights reserved.

10adocking10aDormant10aHybrid design10aPyrazine10aThiazolidenone10atuberculosis1 aChitre, T., S.1 aAsgaonkar, K., D.1 aMiniyar, P., B.1 aDharme, A., B.1 aArkile, Manisha, A.1 aYeware, A.1 aSarkar, Dhiman1 aKhedkar, Vijay, M.1 aJha, Prakash, C. uhttps://library.ncl.res.in/content/synthesis-and-docking-studies-pyrazine-thiazolidinone-hybrid-scaffold-targeting-dormant00941nas a2200229 4500008004100000022001400041245012400055210006900179260011000248300000800358490000600366100002500372700002500397700002100422700002200443700002300465700002400488700002600512700002300538700001900561856013100580 2016 eng d a2040-250300aSynthesis and evaluation of thieno[2,3-d]pyrimidin-4(3H)-ones as potential antitubercular agents (vol 6, pg 2209, 2015)0 aSynthesis and evaluation of thieno23dpyrimidin43Hones as potenti aTHOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLANDbROYAL SOC CHEMISTRYcDEC a3790 v71 aBorate, Hanumant, B.1 aAnnadate, Ritesh, A.1 aVagh, Sandip, S.1 aPisal, Mahesh, M.1 aDeokate, Sagar, B.1 aArkile, Manisha, A.1 aJadhav, Nandadeep, J.1 aNawale, Laxman, U.1 aSarkar, Dhiman uhttps://library.ncl.res.in/content/synthesis-and-evaluation-thieno23-dpyrimidin-43h-ones-potential-antitubercular-agents-vol-101720nas a2200193 4500008004100000245010400041210006900145260000800214300001200222490000700234520101400241100002501255700002701280700002401307700002401331700001901355700002101374856013101395 2017 eng d00aSynthesis and antitubercular activity of new thiazolidinones with pyrazinyl and thiazolyl scaffolds0 aSynthesis and antitubercular activity of new thiazolidinones wit cJAN a125-1300 v543 a

Emergence of multidrug resistant and extensively drug resistant tuberculosis has prompted to develop new molecular entities to treat the disease. A series of new 4-thiazolidinones with pyrazinyl and thiazolyl scaffolds has been synthesized, and their antitubercular activity is reported. The title 4-thiazolidinones, N-(pyrazinyl substituted thiazoloylamino)-2-aryl-4-thiazolidinones () have been first time prepared using pyrazinamide as a starting material via five successive steps. The purity and the structures of the intermediates (carboethoxythiazole, acid hydrazide, and azomethines) and title thiazolidinones () have been confirmed by TLC and spectral analyses, respectively. An antitubercular screening of the new 4-thiazolidinones has been performed on bacterial strains, Mycobacterium tuberculosis H37Ra and Mycobacterium BCG using the solutions of different concentrations of the compounds () and the screening results are presented. Compound has displayed notable antitubercular activity.

1 aDhumal, Sambhaji, T.1 aDeshmukh, Amarsinh, R.1 aKhillare, Lalit, D.1 aArkile, Manisha, A.1 aSarkar, Dhiman1 aMane, Ramrao, A. uhttps://library.ncl.res.in/content/synthesis-and-antitubercular-activity-new-thiazolidinones-pyrazinyl-and-thiazolyl-scaffolds01001nas a2200205 4500008004100000245014600041210006900187260000800256490000700264520019900271100002400470700003000494700002600524700003100550700001900581700002400600700001900624700002600643856012600669 2017 eng d00aSynthesis of novel triazole-incorporated isatin derivatives as antifungal, antitubercular, and antioxidant agents and molecular docking study0 aSynthesis of novel triazoleincorporated isatin derivatives as an cJAN0 v543 a

A library of 1,2,3-triazoles efficiently prepared via click chemistry and evaluated for their antifungal, antitubercular, antioxidant, cytotoxicity, molecular docking and ADME prediction.

1 aShaikh, Mubarak, H.1 aSubhedar, Dnyaneshwar, D.1 aKhan, Firoz, A. Kalam1 aSangshetti, Jaiprakash, N.1 aNawale, Laxman1 aArkile, Manisha, A.1 aSarkar, Dhiman1 aShingate, Bapurao, B. uhttps://library.ncl.res.in/content/synthesis-novel-triazole-incorporated-isatin-derivatives-antifungal-antitubercular-and01924nas a2200277 4500008004100000022001400041245011200055210006900167260000800236300001400244490000700258520098200265653002701247653003101274653002201305653001501327653002201342653001901364100002401383700001901407700002301426700002401449700001901473700002501492856012901517 2022 eng d a1478-641900aTwo antibacterial spiro compounds from the roots of Artemisia pallens wall: evidence from molecular docking0 aTwo antibacterial spiro compounds from the roots of Artemisia pa cMAY a2465-24720 v363 a

Bioassay-guided isolation from acetone extract of the roots of Artemisia pallens Wall yielded two spiro compounds (1 and 2). The structures of these compounds were determined on the basis of spectroscopic techniques such as IR, MS, 1 D and 2 D- NMR. The acetone extract, fractions and the isolated two compounds were investigated for their antibacterial activity against two gram negative (E. coli, P. aeruginosa) and two gram positive (S. aureus, B. subtilis) bacterial strains. Compound (2) showed the best spectra of activity with IC50 and MIC values between 2.48-3.08 and 12.78 - 21.77 mu M and Compound (1) with 2.57-3.69 and 38.17 - 80.57 mu M, respectively, for the four bacterial strains, whereas inactive against Mycobacterium tuberculosis. Molecular docking study could further help in understanding the various interactions between these compounds and DNA gyrase active site in detail and thereby could provide valuable insight into the mechanism of action.

10aantibacterial activity10aantimycobacterial activity10aArtemisia pallens10aAsteraceae10aMolecular docking10aspiro compound1 aHonmore, Varsha, S.1 aNatu, Arun, D.1 aKhedkar, Vijay, M.1 aArkile, Manisha, A.1 aSarkar, Dhiman1 aRojatkar, Supada, R. uhttps://library.ncl.res.in/content/two-antibacterial-spiro-compounds-roots-artemisia-pallens-wall-evidence-molecular-docking