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Now showing items 11-20 of 23
Rational design of drug-like compounds targeting Mycobacterium marinum MelF protein
(Public Library of Science, 2017)
The mycobacterial mel2 locus (mycobacterial enhanced infection locus, Rv1936-1941) is Mycobacterium marinum and M. tuberculosis specific, which can withstand reactive oxygen species (ROS) and reactive nitrogen species (RNS) ...
Studies on the interactions of 5-R-3-(2-pyridyl)-1,2,4-triazines with arynes: inverse demand aza-Diels-Alder reaction versus aryne-mediated domino process
(Royal Society of Chemistry, 2018)
The interactions between substituted 5-R-3-(pyridyl-2)-1,2,4-triazines with in situ generated substituted aryne intermediates have been studied. The reaction afforded either inverse demand (ID) aza-Diels-Alder products or ...
A PASE Approach towards (Adamantyl-1)-, Alkyl- and (Het)Aryl-Substituted [1, 2,4]triazolo[1, 5-d][1, 2,4]triazines: A Sequence of Two Solvent-Free Reactions Bearing Lower E-Factors
(Wiley-Blackwell, 2018)
A Pot, Atom, Step Economic (PASE) approach is reported towards [1, 2,4]triazolo[1, 5-d][1, 2,4]triazines, substituted with the azole ring with pharmacophore residues, such as 1-adamantyl or 2-furanyl moieties, naproxen ...
PPInS: a repository of protein-protein interaction sitesbase
(Nature Publishing Group, 2018)
Protein-Protein Interaction Sitesbase (PPInS), a high-performance database of protein-protein interacting interfaces, is presented. The atomic level information of the molecular interaction happening amongst various protein ...
Synthesis and photophysics of new unsymmetrically substituted 5,5′-diaryl-2,2′-bypiridine-based “push-pull” fluorophores
(Elsevier, 2019)
New unsymmetrically substituted 5,5′-diaryl-2,2′-bypiridine “push-pull” fluorophores were prepared in good yields via the “1,2,4-triazine method”/Suzuki coupling reaction sequence. The obtained fluorophores contain the ...
Comparative Review Study of Security of ARAN and AODV Routing Protocols in MANETs
(eSAT Publishing House Private Limited, 2014)
Mobile Ad-hoc networks are proposed because there are some areas where it is not possible to set up a network having fixedinfrastructure, like in areas of emergency services, military operations, personal area networks, ...
CuO Nanoparticles as a Simple and Efficient Green Catalyst for the Aziridine Ring-Opening: Examination of a Broad Range of Nucleophiles
(Wiley-Blackwell, 2020)
It has been observed that CuO nanoparticles act as effective and reusable catalyst for the ring-opening reaction of aziridines with a wide range of nucleophiles such as alcohols, thiols, and indoles. The catalytic activity ...
Effect of arsenate substitution on phosphate repository of cell: A computational study
(Royal Society Publishing, 2018)
The structural analogy with phosphate derives arsenate into various metabolic processes associated with phosphate inside the organisms. But it is difficult to evaluate the effect of arsenate substitution on the stability ...
Evaluation of in silico designed inhibitors targeting MelF (Rv1936) against Mycobacterium marinum within macrophages
(Nature Publishing Group, 2019)
We recently identified inhibitors targeting Mycobacterium marinum MelF (Rv1936) by in silico analysis, which exhibited bacteriostatic/bactericidal activity against M. marinum and M. tuberculosis in vitro. Herein, we evaluated ...
Electronic spectroscopy of carbon chains (C2 n +1, n = 7-10) of astrophysical importance. I. Quantum chemistry
(American Institute of Physics, 2019)
Carbon chains have been predicted to be potential carriers of diffuse interstellar band features in astrophysical observations. Motivated by numerous predictions, we set out to carry out extensive ab initio quantum chemistry ...