01364nas a2200193   4500008004100000245016500041210006900206260000800275300001400283490000700297520060700304100002400911700002200935700001900957700001700976700002400993700002601017856012701043       2017                        eng d00aOrganocatalyzed efficient one-pot synthesis, biological evaluation, and molecular docking studies of 4,4-(Arylmethylene)bis-(3-methyl-1-phenyl-1H-pyrazol-5-ols)0 aOrganocatalyzed efficient onepot synthesis biological evaluation  cMAR  a1109-11200 v543 aThe synthesis of 4,4-(arylmethylene)bis-(3-methyl-1-phenyl-1H-pyrazol-5-ol) derivatives catalyzed by ?-proline is a simple, versatile, and efficient method. In vitro antioxidant, anti-inflammatory, and antimicrobial activities of compounds 4a, 4b, 4c, 4d, 4e, 4f, 4g, 4h, 4i, 4j were studied. Furthermore, to rationalize the observed anti-inflammatory activity data, molecular docking study has been performed against COX-2 enzyme which revealed a good binding affinity for these molecules and could provide an insight into the various bonded and non-bonded interactions guiding their binding affinity.1 aMahajan, Pravin, S.1 aNikam, Mukesh, D.1 aKhedkar, Vijay1 aJha, Prakash1 aBadadhe, Pravin, V.1 aGill, Charansingh, H.  uhttps://library.ncl.res.in/content/organocatalyzed-efficient-one-pot-synthesis-biological-evaluation-and-molecular-docking02398nas a2200301   4500008004100000022001400041245011400055210006900169260000800238300001400246490000700260520143100267653002001698653002901718653001901747653001901766653000901785653002701794100002001821700001901841700002101860700001801881700002001899700001901919700002001938700001901958856011901977       2019                        eng d  a1570-180800aRecursive partitioning analysis and anti-tubercular screening of 3-aminopyrazine-2-carbohydrazide derivatives0 aRecursive partitioning analysis and antitubercular screening of   cAPR  a1264-12750 v163 a<p>Background: Treating tuberculosis is a challenge due to the development of drug resistance. Hence, it is imperative to develop novel leads having high potency and efficacy to curb drug resistance. Methods: The present research work is focused on microwave-assisted synthesis of novel twenty-six 3-amino-N'-benzylidenepyrazine-2-carbohydrazide derivatives (3a-z), where, lyophilization technique was used for isolation of the major intermediate, 3-aminopyrazin-2-carbohydrazide. All synthesized compounds were subjected for anti-tubercular screening against Mycobacterium tuberculosis H37Ra by using XTT Reduction Menadione Assay (XRMA) protocol. Results: Out of 26 synthesized compounds, four N'-substitutedbenzaldehyde-3-amino-pyrazine-2-carbohydrazide derivatives viz. 3i, 3j 3v and 3z showed significant activity against M. tuberculosis H37Ra. The compounds 3i, 3j, 3v and 3z showed 99, 98, 92 and 87 % inhibition respectively as compared to 94% inhibition shown by the standard drug rifampicin. The MIC and IC50 values were in the range of 24.3-110 and 5.9-20.8 mu g/ml respectively. Conclusion: A classification model called Recursive Partitioning (RP) based on binary Quantitative Structure-Activity Relationship (QSAR) was derived for the establishment of structure-activity relationship (SAR). The predictions derived on the basis of RP model were found to be in agreement with anti-tubercular screening data.</p>
10a3-aminopyrazine10aanti-tubercular activity10aCarbohydrazide10alyophilization10aQSAR10arecursive partitioning1 aMiniyar, Pankaj1 aMahajan, Anand1 aAnuse, Dattatray1 aKumar, Ashish1 aBarmade, Mahesh1 aSarkar, Dhiman1 aArkile, Manisha1 aKhedkar, Vijay  uhttps://library.ncl.res.in/content/recursive-partitioning-analysis-and-anti-tubercular-screening-3-aminopyrazine-202239nas a2200241   4500008004100000022001400041245017700055210006900232260000800301300001100309490000800320520138100328653001501709653001701724653000801741653001601749653002001765100002101785700001901806700001901825700002101844856013201865       2020                        eng d  a0960-076000a6 alpha-Hydroxy-4[14], 10[15]-guainadien-8 beta, 12-olide induced cell cycle arrest via modulation of EMT and Wnt/beta-catenin pathway in HER-2 positive breast cancer cells0 a6 alphaHydroxy414 1015guainadien8 beta 12olide induced cell cycl  cMAR  a1055140 v1973 a<p>Cyathocline purpurea has potential biological activities and has been widely used in traditional Chinese and Ayurvedic medicine. The aim of the present study is to elucidate the anticancer effect of its 6 alpha-hydroxy-4[14], 10 [15]-guainadien-8 beta, 12-olide (SRCP1) against HER-2 positive subtype of breast carcinoma. Anticancer effect of SRCP1 was assessed by cell viability, senescence, apoptosis, cell cycle, DNA synthesis, and gene expression assays. The activity was further validated by the molecular docking study. SRCP1 inhibits human HER-2 positive breast cancer growth via inhibition of DNA synthesis in a dose-dependent manner. SRCP1 induces cell cycle arrest at G(2)/M phase, late apoptosis, and necrosis. Further, it induces senescence causing reduction in migration via down-regulation of EMT. A remarkable increase in the number of necrotic cells and Annexin-V staining revealed that exposure to SRCP1 triggers late apoptosis. Treatment with SRCP1 increased E-cadherin, p21, p53, ER-alpha expression and decreased beta-catenin, MMP-9, snaill, TNF-alpha expression. SRCP1 showed binding affinity towards an active site of the HER-2 receptor. Our results of molecular docking and biological assays demonstrated the potent anticancer activity of SRCP1 in MDA-MB-453 cells via multiple pathways including EMT, TNF-alpha, and Wnt/beta-catenin signaling.</p>
10aAnticancer10abeta-Catenin10aEMT10aGuaianolide10aHER-2 inhibitor1 aJavir, Gitanjali1 aJoshi, Kalpana1 aKhedkar, Vijay1 aRojatkar, Supada  uhttps://library.ncl.res.in/content/6-alpha-hydroxy-414-1015-guainadien-8-beta-12-olide-induced-cell-cycle-arrest-modulation-emt01522nas a2200193   4500008004100000245010600041210006900147260000800216300001400224490000700238520084100245100002001086700002101106700001501127700001901142700001901161700002101180856012701201       2021                        eng d00aIn vitro antitubercular screening and in silico study of germacradienolide from blainvillea latifolia0 aIn vitro antitubercular screening and in silico study of germacr  cJAN  a3129-31330 v333 aBioassay-guided isolation from acetone extract of Blainvillea latifolia yielded one compound. The acetone extract, fractions and the compound 1 were investigated for antitubercular activity against Mycobacterium tuberculosis H37Ra. Compound 1 showed the activity with IC50 and MIC values at 8.9 and >100 μg/mL. However, the acetone extract of Blainvillea latifolia was inactive against two Gram negative (E. coli, P. flurescence) and two Gram-positive (S. aureus, B. subtilis) bacterial strains. Hence, it was concluded that the extract and the compound 1 are specifically active against MTB and not against bacterial strains. Molecular docking study was performed against crucial mycobacterial target MtInhA to gain an insight into the binding mode and the thermodynamic interactions governing the binding affinity of this molecule.
1 aHonmore, Varsha1 aKalyankar, Vidya1 aNatu, Arun1 aKhedkar, Vijay1 aSarkar, Dhiman1 aRojatkar, Supada  uhttps://library.ncl.res.in/content/vitro-antitubercular-screening-and-silico-study-germacradienolide-blainvillea-latifolia