First-principles study for exploring the adsorption behavior of G-series nerve agents on graphdyine surface

Khan, Safi Ullah; Yar, Muhammad; Kosar, Naveen; Ayub, Khurshid; Arshad, Muhammad Nadeem; Zahid, Muhammad; Mahmood, Tariq

doi:10.1016/j.comptc.2020.113043

Cited by 51 publications

(11 citation statements)

References 62 publications

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“…The energies of HOMO and LUMO orbitals along with their differences or energy gaps (Eg) are listed in Table 1. The HOMO and LUMO energies of isolated GDY are -7.71 and -0.68 eV, respectively while its Eg is 7.03 eV, well consistent with the earlier reports [36,37]. The HOMO and LUMO gap of GDY is appreciably changed upon complexation with uric acid.…”

Section: Electronic Propertiessupporting

confidence: 89%

Electrochemical sensing behavior of graphdiyne nanoflake towards uric acid: a quantum chemical approach

et al. 2021

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Though, the gas sensing applications of graphdiyne have widely reported; however, the biosensing utility of graphdiyne needs to be explored. This study deals with the sensitivity of graphdiyne nanoflake (GDY) towards the uric acid (UA) within the density functional framework. The uric acid is allowed to interact with graphdiyne nanoflake from all the possible orientations. Based on these interacting geometries, the complexes are differentiated with naming i.e., UA1@GDY, UA2@GDY, UA3@GDY and UA4@GDY (Figure 1). The essence of interface interactions of UA on GDY is derived by computing geometric, energetic, electronic and optical properties. The adsorbing affinity of complexes is evaluated at ωB97XD/6-31+G(d,p) level of theory. The stabilities of the complexes are quantified through the interaction energies (Eint) with reasonable accuracy. The calculated Eint of the UA1@GDY, UA2@GDY, UA3@GDY and UA4@GDY complexes are -31.13, -25.87, -20.59 and -16.54 kcal/mol, respectively. In comparison with geometries, it is revealed that the higher stability of complexes is facilitated by π-π stacking. Other energetic analyses including symmetry adopted perturbation theory (SAPT0), noncovalent interaction index (NCI) and quantum theory of atoms in molecule (QTAIM) provided the evidence of dominating dispersion energy in stabilizing the resultant complexes. The HOMO-LUMO energies, NBO charge transfer and UV-vis analysis justify the higher electronic transition in UA1@GDY, plays a role of higher sensitivity of GDY towards the π-stacked geometries over all other possible interaction orientations. The present findings bestow the higher sensitivity of GDY towards uric acid via π-stacking interactions.

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Section: Electronic Propertiessupporting

confidence: 89%

Electrochemical sensing behavior of graphdiyne nanoflake towards uric acid: a quantum chemical approach

et al. 2021

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“…Moreover, molecular electrostatic potential (MESP) is also extracted to gain insight into the interaction mode of designed analogs with the targeted enzymes. The Chemcraft package and Gauss View 5.0 are employed for the visualization of geometries and isodensity [ 51 ].…”

Section: Resultsmentioning

confidence: 99%

Synthesis, DFT Studies, Molecular Docking and Biological Activity Evaluation of Thiazole-Sulfonamide Derivatives as Potent Alzheimer’s Inhibitors

et al. 2023

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Alzheimer’s disease is a major public brain condition that has resulted in many deaths, as revealed by the World Health Organization (WHO). Conventional Alzheimer’s treatments such as chemotherapy, surgery, and radiotherapy are not very effective and are usually associated with several adverse effects. Therefore, it is necessary to find a new therapeutic approach that completely treats Alzheimer’s disease without many side effects. In this research project, we report the synthesis and biological activities of some new thiazole-bearing sulfonamide analogs (1–21) as potent anti-Alzheimer’s agents. Suitable characterization techniques were employed, and the density functional theory (DFT) computational approach, as well as in-silico molecular modeling, has been employed to assess the electronic properties and anti-Alzheimer’s potency of the analogs. All analogs exhibited a varied degree of inhibitory potential, but analog 1 was found to have excellent potency (IC50 = 0.10 ± 0.05µM for AChE) and (IC50 = 0.20 ± 0.050 µM for BuChE) as compared to the reference drug donepezil (IC50 = 2.16 ± 0.12 µM and 4.5 ± 0.11 µM). The structure-activity relationship was established, and it mainly depends upon the nature, position, number, and electron-donating/-withdrawing effects of the substituent/s on the phenyl rings.

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“…However, the recovery time results seem much better compared to reported values for other surfaces. A short recovery time of 0.63 × 10 −6 s at room temperature for the desorption of G-series nerve agent (GF) from graphdiyne (GDY) surface has been reported in the literature [ 85 ]. Moreover, for the desorption of NO 2 from C 3 N surface, 6.8 s of recovery time is required.…”

Section: Recovery Timementioning

confidence: 99%

Efficient Detection of Nerve Agents through Carbon Nitride Quantum Dots: A DFT Approach

et al. 2023

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V-series nerve agents are very lethal to health and cause the inactivation of acetylcholinesterase which leads to neuromuscular paralysis and, finally, death. Therefore, rapid detection and elimination of V-series nerve agents are very important. Herein, we have carried out a theoretical investigation of carbon nitride quantum dots (C2N) as an electrochemical sensor for the detection of V-series nerve agents, including VX, VS, VE, VG, and VM. Adsorption of V-series nerve agents on C2N quantum dots is explored at M05-2X/6-31++G(d,p) level of theory. The level of theory chosen is quite adequate in systems describing non-bonding interactions. The adsorption behavior of nerve agents is characterized by interaction energy, non-covalent interaction (NCI), Bader’s quantum theory of atoms in molecules (QTAIM), frontier molecular orbital (FMO), electron density difference (EDD), and charge transfer analysis. The computed adsorption energies of the studied complexes are in the range of −12.93 to −17.81 kcal/mol, which indicates the nerve agents are physiosorbed onto C2N surface through non-covalent interactions. The non-covalent interactions between V-series and C2N are confirmed through NCI and QTAIM analysis. EDD analysis is carried out to understand electron density shifting, which is further validated by natural bond orbital (NBO) analysis. FMO analysis is used to estimate the changes in energy gap of C2N on complexation through HOMO-LUMO energies. These findings suggest that C2N surface is highly selective toward VX, and it might be a promising candidate for the detection of V-series nerve agents.

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First-principles study for exploring the adsorption behavior of G-series nerve agents on graphdyine surface

Cited by 51 publications

References 62 publications

Electrochemical sensing behavior of graphdiyne nanoflake towards uric acid: a quantum chemical approach

Electrochemical sensing behavior of graphdiyne nanoflake towards uric acid: a quantum chemical approach

Synthesis, DFT Studies, Molecular Docking and Biological Activity Evaluation of Thiazole-Sulfonamide Derivatives as Potent Alzheimer’s Inhibitors

Efficient Detection of Nerve Agents through Carbon Nitride Quantum Dots: A DFT Approach

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