Jaynagar, India
Jaynagar, India

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Karunakar P.,PES Institute of Technology | Krishnamurthy V.,PES Institute of Technology | Girija C.R.,SSMRV College | Krishna V.,Kuvempu University | And 2 more authors.
Acta Crystallographica Section E: Structure Reports Online | Year: 2013

In the title compound, C14H14BrNO5, the ester group is disordered [occupancy ratio 0.52 (2):0.48 (2)]. The major component is nearly coplanar with the benzofuran plane, subtending a dihedral angle of 7.84 (2)°, while the amide group is twisted out of the benzofuran plane making a dihedral angle of 39.69 (2)°. An intramolecular N - H⋯O hydrogen bond occurs. In the crystal, pairs of weak C - H⋯O hydrogen bonds link the molecules into inversion dimers, which are further linked via strong N - H⋯O hydrogen bonds, generating a zigzag chain extending along [100]. © 2013 Karunakar et al.


Yamuna A.J.,Kuvempu University | Karunakar P.,PES Institute of Technology | Girija C.R.,SSMRV College | Vaidya V.P.,Kuvempu University | Krishnamurthy V.,PES Institute of Technology
Acta Crystallographica Section E: Structure Reports Online | Year: 2013

The title compound, C11H10BrNO3, is close to planar with the benzofuran unit and the ester group subtending a dihedral angle of 5.25 (2)°. The molecular structure features an intramolecular N - H⋯O interaction. In the crystal, N - H⋯O hydrogen bonds involving carboxyl O-atom acceptors generate a chain extending along [201].


Girija C.R.,SSMRV College | Karunakar P.,SSMRV College | Poojari C.S.,SSMRV College | Begum N.S.,Bangalore University | Syed A.A.,University of Mysore
Journal of Proteomics and Bioinformatics | Year: 2010

Curcumin derivatives which are very potent antioxidant, free radical scavenger and known inhibitor of dioxygenases have been extensively studied to explore their potential utilization in chemoprevention. The main objective of the present work is to perform a docking analysis of curcumin derivatives: Tetrahydrocurcumin (THC), Bisdemethoxy curcumin (BDC). Docking studies of these were performed using GOLD and AutoDock into a few well validated targets of anticancer therapy (COX-2, PhenolsulphoTransferases, Matrix metalloproteinases (MMPs), P450 and TNF-alpha). A good correlation was observed in binding affinity of THC and BDC against the targets indicating these derivatives are potent procarcinogen activating enzyme inhibitors. © 2010 Girija CR, et al.


Bhai D.R.,Bharathiar University | Girija C.R.,Government Science College | Suresh S.,SSMRV College | Reddy R.,Government Science College
Acta Crystallographica Section E: Crystallographic Communications | Year: 2015

In the title compound, C18H14N2O3, the dihedral angle between the naphthalene ring system and the benzene ring is 59.99(13)°. A short intramolecular C - H⋯N contact closes an S(6) ring. The nitro group is disordered over two orientations in a statistical ratio. In the crystal, weak C - H⋯O hydrogen bonds and very weak π-π stacking interactions [centroid-centroid separation = 3.9168(17)Å] are observed.


PubMed | SSMRV College, Bharathiar University and Government Science College
Type: Journal Article | Journal: Acta crystallographica. Section E, Crystallographic communications | Year: 2016

In the title compound, C18H14N2O3, the dihedral angle between the naphthalene ring system and the benzene ring is 59.99(13). A short intra-molecular C-HN contact closes an S(6) ring. The nitro group is disordered over two orientations in a statistical ratio. In the crystal, weak C-HO hydrogen bonds and very weak - stacking inter-actions [centroid-centroid separation = 3.9168(17)] are observed.


PubMed | SSMRV College, PES Institute of Technology and Kuvempu University
Type: | Journal: Tuberculosis research and treatment | Year: 2014

For the human health, Mycobacterium tuberculosis (MTB) is the deadliest enemy since decades due to its multidrug resistant strains. During latent stage of tuberculosis infection, MTB consumes nitrate as the alternate mechanism of respiration in the absence of oxygen, thus increasing its survival and virulence. NarL is a nitrate/nitrite response transcriptional regulatory protein of two-component signal transduction system which regulates nitrate reductase and formate dehydrogenase for MTB adaptation to anaerobic condition. Phosphorylation by sensor kinase (NarX) is the primary mechanism behind the activation of NarL although many response regulators get activated by small molecule phospho-donors in the absence of sensor kinase. Using in silico approach, the molecular docking of benzofuran and naphthofuran derivatives and dynamic study of benzofuran derivative were performed. It was observed that compound Ethyl 5-bromo-3-ethoxycarbonylamino-1-benzofuran-2-carboxylate could be stabilized at the active site for over 10ns of simulation. Here we suggest that derivatives of benzofuran moiety can lead to developing novel antituberculosis drugs.

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