Browsing Department of Computational Sciences by Submit Date
Now showing items 1-20 of 54
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Solvent-free synthesis of (poly)thiacalix[n]arenes: The evaluation of possible mechanism based on semi-preparative HPLC separation and mass-spectrometric investigation of the reaction products
(Arkat, 2017)The interaction between p-tert-butylphenol and elemental sulfur (S8) in alkaline condition in absence of solvent at 150-170 ?C have been studied. (Poly)thiacalix[n]arenes with the phenol units connected by bi- and trisulfide ... -
Relative stabilities and the spectral signatures of stacked and hydrogen-bonded dimers of serotonin
(Taylor and Francis Ltd., 2015)The O-HsssN hydrogen-bonded dimer of serotonin is shown to be more stable than the stacked dimer in its ground electronic state, by using the M?ller-Plesset second-order perturbation theory (MP2) and the 6-31g??basis set. ... -
Extended cavity pyrene-based iptycenes for the turn-off fluorescence detection of RDX and common nitroaromatic explosives†‡
(RSC Publishing, 2017)Extended cavity pyrene-based iptycenes have been synthesized by using the Diels–Alder reaction between in situ generated dehydropyrenes and anthracene. The photophysical properties and the interaction of these iptycenes ... -
Solvent-free synthesis of 5-(aryl/alkyl)amino-1,2,4- triazines and a-arylamino-2,2 0 -bipyridines with greener prospects
(RSC Publishing, 2017)A green and highly efficient method has been developed for the synthesis of 5-(aryl/alkyl)amino-1,2,4-triazines and α-arylamino-2,2′-bipyridines according to the principles of atom economy. It has been performed by two ... -
Azaanthracenes via Inverse Electron-Demand Diels–Alder Reaction
(THIEME STUTTGART, 2016)Significance: Azaanthracenes are important fluo- Comment: The benzyne derivative is generated in rophores that are used in a number of applications such as metal or pH sensors. In this report the authors describe a new ... -
3-Cyano-2-azaanthracene-based ‘‘push-pull” fluorophores: A one-step preparation from 5-cyano-1,2,4-triazines and 2,3-dehydronaphthalene, generated in situ
(Elsevier, 2016)A facile one-step approach towards 3-cyano-2-azaanthracenes via the [4+2] cycloaddition reaction between 5-cyano-1,2,4-triazines and 2,3-dehydronaphthalene, generated in situ from commercially available 3-amino-2-naphthoic ... -
Confined Water: Structure, Dynamics, and Thermodynamics
(American Chemical Society, 2017)ConspectusUnderstanding the properties of strongly confined water is important for a variety of applications such as fast flow and desalination devices, voltage generation, flow sensing, and nanofluidics. Confined water ... -
Effect of base sequence context on the conformational heterogeneity of aristolactam-I adducted DNA: Structural and energetic insights into sequence-dependent repair and mutagenicity
(Royal Society of Chemistry, 2015)Aristolochic acids (AAs) are nephrotoxic and potentially carcinogenic plant mutagens that form bulky DNA adducts at the exocyclic amino groups of the purines. The present work utilizes classical molecular dynamics simulations ... -
Enhancing Bulge Stabilization through Linear Extension of C8-Aryl-Guanine Adducts to Promote Polymerase Blockage or Strand Realignment to Produce a C:C Mismatch
(American Chemical Society, 2015)Aryl radicals can react at the C8-site of 2?-deoxyguanosine (dG) to produce DNA adducts with a C8-C linkage (denoted C-linked). Such adducts are structurally distinct from those possessing a flexible amine (N-linked) or ... -
Photophysical properties of push-pull 8-aryl-deoxyguanosine probes within duplex and G-quadruplex structures
(Royal Society of Chemistry, 2016)In this study, we outline the structural and photophysical properties of donor-acceptor (D-A) 8-aryl-2?-deoxyguanosine (8aryldG) probes within duplex and G-quadruplex (GQ) structures produced by the thrombin binding aptamer ... -
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) ... -
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 ... -
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 ... -
Intramolecular Singlet Fission: Insights from Quantum Dynamical Simulations
(American Chemical Society, 2018)We investigate the dynamics of intramolecular singlet fission in a dimer consisting of two pentacene-based chromophores covalently bonded to a phenylene spacer using an approach that combines high-level ab initio multireference ... -
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 ... -
Solvent-free synthesis of 5-(aryl/alkyl)amino-1,2,4-triazines and ?-arylamino-2,2?-bipyridines with greener prospects
(Royal Society of Chemistry, 2017)A green and highly efficient method has been developed for the synthesis of 5-(aryl/alkyl)amino-1,2,4-triazines and ?-arylamino-2,2?-bipyridines according to the principles of atom economy. It has been performed by two ... -
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 ... -
1-Hydroxypyrene-based micelle-forming sensors for the visual detection of RDX/TNG/PETN-based bomb plots in water
(Royal Society of Chemistry, 2018)The high-lying LUMO energy levels of common aliphatic nitro-explosives require special approaches for the proper synthetic design of fluorescence chemosensors that are capable to detect ultra-trace amounts of these explosives ... -
Could mycobacterial MelF protein (Rv1936) be used as a potential drug target?
(Future Medicine Ltd., 2018) -
Development and validation of a robust QSAR model for benzothiazole hydrazone derivatives as Bcl-XL inhibitors
(Bentham Science Publishers B.V., 2018)Background: B-cell Lymphoma Extra Large (Bcl-XL) belongs to B-cell Lymphoma two (Bcl-2) family. Due to its over-expression and anti-apoptotic role in many cancers, it has been proven to be a more biologically relevant ...