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Article
2D silicene nanosheets for the detection of DNA nucleobases for genetic biomarker: a DFT study
The emerging hexagonal buckled 2D silicene holds promising electronic properties for new applications in the field of nanoelectronics. In this study, we have investigated the adsorption of DNA nucleobases such...
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Article
Dactylides A−C, three new bioactive 22-membered macrolides produced by Dactylosporangium aurantiacum
Three new 22-membered polyol macrolides, dactylides A−C (1−3), were isolated from Dactylosporangium aurantiacum ATCC 23491 employing repeated chromatographic separations, and their structures were established bas...
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Article
Computational exploration of Cu(II)-en chelate-catalyzed hydrolysis of O-isopropyl methylphosphonofluoridate
In contrast to un-catalyzed hydrolysis of organophosphorus (OP) compounds, metal ions or/and their complexes with chelating ligands show catalytic effects in several ways depending upon the nature of the metal...
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Article
Open AccessUltrasensitive colorimetric detection of fluoride and arsenate in water and mammalian cells using recyclable metal oxacalixarene probe: a lateral flow assay
Globally 3 billion people are consuming water with moderately high concentrations of fluoride and arsenic. The development of a simple point of care (PoC) device or home device for the detection of fluoride/ar...
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Article
DFT exploration to tune the silyl group as anchoring unit on the performance of dye-sensitized solar cells: an approach to suppress dye leaching from semiconductor surface
In this work, we report the lower stability of dyes containing cyanoacrylic acid anchoring group on semiconductor TiO2 surface compared to the corresponding silyl unit in dye-sensitized solar cell. Density functi...
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Article
Role of pH in the stability of cytosine-cytosine mismatch and canonical AT and GC base pairs mediated with silver ion: a DFT study
Metallo-nucleic acids have been investigated for their applications in the field of nanodevices and genetic expansion. The cytosine-Ag+-cytosine mismatch base pair interactions and their stability in nucleic acid...
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Article
Computational evidence for back donation in an N → O group based on modes of transmission of substituent effects in 3-(4′-substituted) phenylfuroxans
The N-oxide nitrogen in C-4′ substituted 3-phenyl furoxans occupies a position analogous to C-β in 4-substituted styrenes that have been examined for modes of transmission of substituent effects from the C-4 s...
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Article
Tuning the electronic effects in designing ligands for the inhibition of rotamase activity of FK506 binding protein
FK506-binding protein (FKBP) is a cytosolic enzyme, which catalyzes the cis–trans isomerization of prolyl peptides. The twisted amide geometries assist the isomerization process and inhibit the rotamase activi...
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Article
Exploiting σ-hole interaction to design small uncharged ligand molecules to stabilize G-quadruplex-DNA: a computational study
Small neutral seleno molecules were designed to stabilize G-quadruplex-DNA to accelerate the death of cancer cells. A new approach was considered in this study to design new ligands to stabilize G-quadruplex-D...
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Article
Influence of gauche effect on uncharged oxime reactivators for the reactivation of tabun-inhibited AChE: quantum chemical and steered molecular dynamics studies
The neutral oxime reactivator RS194B with a seven-membered ring has shown better efficacy towards the tabun-inhibited AChE than that of RS69N with a six-membered ring and RS41A with a five-membered ring. The d...
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Article
Revealing the importance of linkers in K-series oxime reactivators for tabun-inhibited AChE using quantum chemical, docking and SMD studies
Inhibition of acetylcholinesterase (AChE) with organophosphorus compounds has a detrimental effect on human life. Oxime K203 seems to be one of the promising reactivators for tabun-inhibited AChE than (K027, K...
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Article
Does the position of the electron-donating nitrogen atom in the ring system influence the efficiency of a dye-sensitized solar cell? A computational study
We have reported a number of new metal-free organic dyes (2–6) that have cyclic asymmetric benzotripyrrole derivatives as donor groups with peripheral nitrogen atoms in the ring, fluorine and thiophene groups as ...
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Article
Probing the selective separation of potassium ion from sodium ion with cyclopentadienyl anion as receptor: a computational study
A systematic computational study has been carried out using post-Hartree-Fock and density functional theory methods on half sandwich (M-Cp), sandwich (Cp-M-Cp), inversed sandwich (M-Cp-M), and multi-decker cha...
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Article
In silico studies toward the recognition of fluoride ion by novel bicyclic diborane receptors and tuning through remote substituent effects
Derivatives of 5,6-diborylbicyclo[2.1.1]hexane have been presented as the novel bicyclic diborane receptors for the recognition of fluoride ion. The MP2/6-311+G**//B3LYP/6-311+G** calculated results suggest fo...
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Article
A computational study toward understanding the separation of ions of potassium chloride microcrystal in water
The dissolution phenomenon of potassium chloride microcrystal in water has been studied using DFT calculations and molecular dynamics studies. DFT study reveals the departure of Cl− to be more pronounced from the...
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Article
Assessing the reactivation efficacy of hydroxylamine anion towards VX-inhibited AChE: a computational study
Oximate anions are used as potential reactivating agents for OP-inhibited AChE because of they possess enhanced nucleophilic reactivity due to the α-effect. We have demonstrated the process of reactivating the...
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Article
Probing O-dealkylation and deamination aging processes in tabun-conjugated AChE: a computational study
The mechanisms of the aging process of tabun-conjugated acetylcholinesterase were explored using density functional theory calculations. The free energy surfaces were calculated for O-dealkylation (C–O bond br...
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Article
Solvolysis process of organophosphorus compound P-[2-(dimethylamino)ethyl]-N,N-dimethylphosphonamidic fluoride with simple and α-nucleophiles: a DFT study
Density functional theory (DFT) has been used to study the solvolysis process of the organophosphorus compound P-[2-(dimethylamino)ethyl]-N,N-dimethylphosphonamidic fluoride (GV) with simple nucleophile [hydroxid...
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Article
A density functional study towards substituent effects on anion sensing with urea receptors
Effects of substituents on anion binding in different urea based receptors have been examined using density functional (B3LYP/6-311+G**) level of theory. The complexes formed by a variety of substituted urea w...
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Article
Differential binding of bispyridinium oxime drugs with acetylcholinesterase
To performe a time-dependent topographical delineation of protein-drug interactions to gain molecular insight into the supremacy of Ortho-7 over HI-6 in reactivating tabun-conjugated mouse acetylcholinesterase...
