Molecular Simulation of the Effect of Electron Donor/Acceptor Groups on Fluvoxamine/Serotonin Interactions as a Strategy for COVID‐19 Mitigation

ChemistrySelect, Journal Year: 2023, Volume and Issue: 8(42)

Published: Nov. 8, 2023

Abstract Fluvoxamine has been proven in studies to improve the immune system by reabsorbing serotonin and be beneficial limiting spread of covid‐19 (in early stages disease). The interaction between pristine fluvoxamine drug serotonin, as well NO 2 /NH doped was investigated this work using quantum theory atom molecule (QTAIM) density‐functional (DFT) at B3LYP/6‐311+G (d,p) (gas phase water media) computational level. NH doping on significantly increased adsorption energy improved dipole moment, solvent energy, chemical hardness/softness, charge/energy transfer. On other hand, according results study, compared had no significant effect electronic properties such HOMO/LUMO orbital its gap. From results, binding most stable structure (Complex‐A) measured 12.59 11.65 kcal/mol. Based analysis, an assessment stability studied systems gas reveals following trend: Fluvoxamine‐NH2>Fluvoxamine‐NO2>Fluvoxamine‐NH2/Ser>Fluvoxamine‐NO2/Ser, with corresponding gaps 4.12, 2.65, 1.98, 1.63 eV, respectively. Therefore, is a harmless does not change drug. It seems that increasing absorption functional group can help reduce therapeutic dose make more effective.

Language: Английский

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Pristine and Alkaline Earth Metal‐Decorated C₂₄N₂₄ Fullerenes as Potential Sensors for Halomethanes: A Comparative DFT Investigation

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(2)

Published: Jan. 1, 2025

Abstract In this paper, attempts were made to investigate the adsorption potential of pristine and alkaline earth metal (AEM)‐decorated C 24 N fullerenes toward halomethanes (XCH 3 , where X═F, Cl, Br). By means DFT calculations, XCH ⋯C ⋯AEM@C complexes (AEM═Be Mg) adequately examined. Upon energetic features, FCH ⋯Mg@C complex exhibited most negative interaction energies with values −21.01 −22.61 kcal/mol, respectively. From thermodynamic analysis, spontaneous exothermic natures interactions affirmed, unveiling favorable role Mg decoration in enhancing process. SAPT electrostatic forces dominated within ⋯Be/Mg@C complexes. FMOs notable alterations distribution molecular orbitals studied noticed, indicating effect on electronic features fullerenes. Further, E gap decreased after process which enhanced electrical conductivity fullerens. DOS plots, capacity Be/Mg@C adsorb molecules was affirmed. Solvation demonstrated favorability water phase. The present findings established AEM@C as effective candidates for detecting halomethanes.

Language: Английский

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Phosphorus encapsulated gallium nitride and aluminum nitride nanotubes as nonenzymatic sensors for fructose, glucose, and xylose sugars as biomarkers for diabetes-mellitus: Outlook from computational study

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 7, P. 100348 - 100348

Published: Oct. 28, 2023

Excessive sugar consumption has been correlated with various adverse health outcomes, encompassing both short-term and long-term implications for human well-being. Traditional approaches detection, such as chromatography, spectroscopy, enzymatic assays, necessitate significant time, specialized equipment, expertise. In this study, we explore the potential of phosphorus-doped Gallium nitride (P@GaNNT) aluminum (P@AlNNT) nanotubes novel means to detect three distinct sugars: fructose (F), glucose (G), xylose (X). To investigate their capabilities, employ density functional theory (DFT) computations at B3LYP-D3(BJ)/def2-SVP methodology. The molecular orbital analysis complexes provided evidence reduced energy gap (Eg) values compared surfaces in pristine states. X_P@AINNT interaction was most stable complex, an value 4.408eV while G_P@AINNT reactive Eg 0.545eV. When these were evaluated a solvent (water), stability found be higher than reactivity, evidenced by increased each complex. Results from topological studies (QTAIM NCI) showed presence covalent, electrostatic, weak van der Waals interactions among atoms systems. adsorption energies F_P@AlNNT F P@GaNNT indicated that chemisorbed onto P@AlNNT P@GaNNT, -1.442eV -1.469eV, respectively. On other hand, physiosorbed on P@AlNNT, based positive results adsorption. This study demonstrated valuable tools detection.

Language: Английский

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Theoretical modelling of the structure, reactivity, and the application of Co (II), Cu (II), and Ni (II) Schiff base complexes as sensor materials for phosgene (COCl2) gas

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 7, P. 100352 - 100352

Published: Oct. 26, 2023

Co(II), Cu(II), and Ni(II) quinolyl Schiff base complexes of (E)-1-(quinolin-2-yl)-N-(quinolin-8yl)methan- imine (E)-2-((quinolin-8-ylimino)methyl)quinolin-8-ol that were designed here, have been the focus theoretical simulations based on density functional theory at ɷB97XD/def2svp level computation to examine their potential act effectively as phosgene gas adsorbent materials. According our findings for electronic properties, surfaces' energy gaps significantly increased during complexation with molecules. It was discovered improved in conductivity stability adsorption Ni_Str01_Cl became more conductive. The variation HOMO LUMO energies graphically depicted State (DOS) plots. For all complexes, significant intramolecular interactions between filled unfilled orbitals observed. Co_Str02 also exhibited maximum perturbation energies, which shows it is stable investigated adsorption. active sites realized from MESP map are clear evidence capacity studied Topology analysis suggests both covalent nature noncovalent interaction. Furthermore, non-covalent interaction demonstrated weak bonded vdW type metal molecule. This good COCl2 molecule adsorbing complexes. From calculation, Ni-Str01_Cl observed negative -6.531 eV a short distance strong chemisorption whereas positive found other Hence, Ni_Str01 considered better compared surfaces. groundwork using bases detect molecules laid by current research.

Language: Английский

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Nano-enhanced Drug Delivery of Dacarbazine using Heteroatoms (B, N, P, S) doped Ag-Functionalized Silicene Nanomaterials: Insight from Density Functional Theory

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 7, P. 100297 - 100297

Published: Sept. 5, 2023

Cancer remains a major global health concern, necessitating the development of novel and more effective treatment strategies. This research focused on exploring potential silicene as nano-drug delivery platform. Silicene, two-dimensional honeycomb structure, has garnered attention an alternative to graphene, germanenes, stanenes due its comparative advantages in interfacing with micro or nano electronic devices. In this study, we investigated co-doping Ag-doped B, N, P, S evaluate their adsorbents for delivering dacarbazine (DCB). Density functional theory (DFT) calculations at ωB97XD/def2SVP level were utilized analyze sensitivity, conductivity, stability, reactivity. The geometry optimization results revealed that introduction co-dopants significantly reduced Ag52—Si30 bond Ag-functionalized surface from 2.589 Å range 2.241–2.074 Å. Likewise, similar post-co-doping magnitude reduction effect was observed energy gaps, interactions ranging 3.1186—3.7325 eV. Regarding adsorption characteristics, Ead values indicated physisorption P-co-doped chemisorption S-co-doped system, 28.399, 147.445, 235.100, -141.345 kcal/mol, respectively. After incorporating basis set superposition error (BSSE) correction calculated energies, adjusted obtained follows: dcb_B@AgSi, dcb_P@AgSi, dcb_N@AgSi exhibited 28.400, 135.103, 147.446 Meanwhile, dcb_S@AgSi displayed -142.344 kcal/mol. Furthermore, analyzing using QTAIM NCI presence non-covalent interactions, well partial covalent interactions. study sheds light promising therapeutic co-doped systems efficient agents insights gained could pave way advanced drug enhanced sensitivity stability.

Language: Английский

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Adsorption, excitation analysis, and the mechanism of tetracycline photodegradation by Ca12O12-PEDOT, Mg12O12-PEDOT, and Zn12O12-PEDOT hybrid materials: Perspective from first-principles study

Materials Chemistry and Physics, Journal Year: 2023, Volume and Issue: 312, P. 128632 - 128632

Published: Oct. 30, 2023

Language: Английский

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Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA)

ChemistrySelect, Journal Year: 2023, Volume and Issue: 8(42)

Published: Nov. 8, 2023

Abstract This work focuses on comparative investigation of three different doped surfaces a nano‐cage C 59 As, Ga and Ge to understand their sensitivity ability adsorbed uric acid (UA). is done using the density functional theory (DFT) computation, employing ωB97XD/def2SVP level theory. After interaction with UA, FMO results reveal that UA@C As more reactive Eg=5.1911 eV stable Eg=5.3304 eV, while relatively Eg=5.2145 eV. Geometric optimization analysis reveals shows best least adsorption distance (1.9437 Å) good (1.9674 poorest (3.6370 Å). The calculated thermodynamic parameters deduced compared complexes, due fact values ℇ ° +ℇ ZPE , +G corr +H +E tot are less negative in compound Ga. Negative E ads (−0.5968 eV), (−1.8798 eV) (−1.1656 were observed from studies its sensor mechanism implying an enhanced chemical was manifested this indicates presence covalent interaction. Similarly, result energy (E int ) have 22.3978 greater than (21.5832 far (2.4593 there by confirming be strongly interacted. However, all has shown promising biomarker candidate for adsorbing although also demonstrated UA candidate.

Language: Английский

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Adsorption of pentabromodiphenylether pollutant by metals (Si, Ge, Sn) encapsulated Zn₁₂O₁₂ nanoclusters: a computational study

Zeitschrift für Physikalische Chemie, Journal Year: 2023, Volume and Issue: 237(12), P. 1983 - 2006

Published: Nov. 10, 2023

Abstract In recent times, the use of nano-materials as detectors and sensors for various environmental systems is constantly being explored; however, detection limit most analytical instruments remains below mark 100 % efficiency. As a result, efficacy Zn 12 O , Si dop Ge Sn Pb nanostructured materials examined in this work to detect 2,2,4,4,5-pentabromodiphenylether ( dbph) . Density functional theory (DFT) utilizing ωB97XD/def2svp method was employed investigate sensor properties adsorption potency under consideration. Interestingly, dbph@Zn emerged best candidate efficient sensing dbph with highest energy minimal distance −0.0554 kJ/mol 2.8324 Å respectively. same vein, shown have greatest stability, conductivity least reactivity gap value 8.3299 eV More so, predominance strong electrostatic bonds chemical interactions electrons QTAIM analysis follows order; > dbph@Sn dbph@Pb dbph@Ge dbph@Si It from data obtained herein that complex stable energetically favorable dbph. This showed potential nanomaterial detecting presence compared studied nanomaterials.

Language: Английский

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Anticorrosion studies of 5-acetyl-4-(3-methoxyphenyl)-6-methyl-1-phenyl-3,4-dihydropyrimidin-2(1H)-one: approach from experimental, DFT studies, and MD simulation

Zeitschrift für Physikalische Chemie, Journal Year: 2023, Volume and Issue: 238(2), P. 313 - 338

Published: Dec. 5, 2023

Abstract The effectiveness of 5-acetyl-4-(3-methoxyphenyl)-6-methyl-1-phenyl-3,4-dihydropyrimidin-2(1H)-one as a corrosion inhibitor for mild steel in acidic conditions was investigated herein through the experimental and theoretical approach. Experimental results demonstrated that this compound acts reliable ( η %) environments, with its inhibition efficiency increasing concentration rises. Adsorption behavior on surface followed Langmuir Temkin adsorption isotherms. Electrochemical polarization tests indicated exhibited mixed type, impedance spectroscopy revealed an increase charge transfer resistance higher concentrations. Examination using SEM Atomic Force Microscopy (AFM) confirmed formation protective film. Wettability characteristics were assessed contact angle method. Frontier molecular orbital analysis HOMO LUMO values both neutral protonated forms compound. At 289 °C, interaction energy found to be approximately −146.3006 kJ/mol system −135.8122 system, while at 318 corresponding −140.6106 −147.6022 kJ/mol. These findings collectively suggest potential industrial utility effective inhibitor.

Language: Английский

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