Electronic Structure Property and Disposal Efficiency of 2,2-Dichloropropionic Acid Using Metalloid (B, Si and Ge)-Decorated Gallium Nano-clusters (Ga₁₂X₁₂ (X = N, O))

Journal of Computational Biophysics and Chemistry, Journal Year: 2023, Volume and Issue: 23(01), P. 63 - 77

Published: Aug. 28, 2023

Theoretical evaluation of gallium nano-clusters decorated with certain metalloids (B, Si and Ge) ([Formula: see text][Formula: text], where X = N, O) as proficient adsorbents for 2,4-dichloropropionic acid (Dal) was conducted using the DFT/[Formula: text]B97X-D functional a 6-311++G(d,p) basis set. Notably, [Formula: text]-decorated nano-structures demonstrated superior efficiency compared to their text] counterparts. In analysis electronic structure, Ga@Si_Dal (GS2) exhibited narrow band gap 3.237 eV between conduction valence bands, signifying heightened system conductivity. For adsorption system, displayed an distance 2.45400 Å, most stable optimal value −2159.31 upon Dal adsorption. GaN@B_Dal (B1) shortest bond length at 1.267 Å. The computed energy values comparative assessment were universally negative, indicating robust interaction adsorbent adsorbate. GaO@Ge_Dal (GG2) boasted negative −4.811 kcal/mol when other surfaces. study underscored GaO@Si_Dal possessing more potent non-covalent than adorned surfaces, substantiated by its higher electron density Laplacian density. This research offers valuable insights both researchers industrialists engaged in combating environmental pollution.

Language: Английский

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Unraveling the impact of polar solvation on the molecular geometry, spectroscopy (FT-IR, UV, NMR), reactivity (ELF, NBO, HOMO-LUMO) and antiviral inhibitory potential of Cissampeline by molecular docking approach

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 7, P. 100346 - 100346

Published: Oct. 17, 2023

Cissampeline, a highly promising natural substance derived from medicinal plants of the Cissampelos genus, has recently garnered significant interest due to its potent antiviral properties against broad spectrum viral infections. In this comprehensive study, we employed gd3bj-B3LYP/def2svp level theory investigate impact polar solvation on molecular structure, dynamical stability, spectroscopy, nature bonding, and inhibitory potential Cissampeline. Our results demonstrated excellent agreement between theoretically characterized structure experimentally determined one. Interestingly, observed that in absence solvent environment, gas phase exhibited shorter bond angles compared when different solvents were utilized, indicating reduced interactions. Regarding dynamics, found total energy optimized solvents, followed order DMSO > MeOH Water Gas, with corresponding final energies 1736.599 867.932 837.760 413.989 kcal/mol, respectively. Furthermore, NBO analysis revealed strength electron delocalization, perturbation being H2O Gas phase, measured at 626.07 241.40 238.65 72.93 Particularly noteworthy was σ-σ* transition displaying highest kcal/mol. FMO provided insights into levels studied species, values 4.5432 eV for 4.5250 MeOH, 4.5247 H2O, 4.5242 DMSO, interaction Cissampeline amino acid residues, ligand binding affinity 3MX2 -7.7 by CMPL + 3T5N -7.3 3MX5 -6.0 comparison, standard drug RIBAV only displayed successful 3MX2, showing least -5.8 This study showed highlights remarkable as an effective agent sheds light importance considering effects investigations.

Language: Английский

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Adsorption of LIBs Thermal Runaway Gases on TM-Decorated HfS₂ Surface: A DFT Study

Langmuir, Journal Year: 2024, Volume and Issue: 40(27), P. 14099 - 14109

Published: June 26, 2024

With the wide application of lithium-ion batteries (LIBs) in different fields, safety accidents occur frequently. Therefore, it is necessary to monitor thermal runaway gas for an early warning. In this article, adsorption properties characteristic gases LIBs are studied by density functional theory (DFT). The structure TM (Co/Rh/Ir)-decorated HfS2 (TM@HfS2) established, and its C2H4, CH4, CO studied. energy, charge transfer, band, DOS, difference density, work function, recovery time discussed detail. results show that Ir@HfS2 has strongest performance C2H4 CO, so can be stably adsorbed on surface monolayer. energy CH4 Co@HfS2 stronger than those Rh@HfS2 Ir@HfS2, but still very small. By applying biaxial strain Co@HfS2, we found increases with increase negative strain. This study provides a theoretical basis regulation transition metals.

Language: Английский

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Exploring the potential of single-metals (Cu, Ni, Zn) decorated Al12N12 nanostructures as sensors for flutamide anticancer drug

Heliyon, Journal Year: 2023, Volume and Issue: 9(10), P. e20682 - e20682

Published: Oct. 1, 2023

In recent years, scientists have been actively exploring and expanding biosensor technologies materials to meet the growing societal demands in healthcare other fields. This study aims revolutionize biosensors by using density functional theory (DFT) at cutting-edge B3LYP-GD3BJ/def2tzsvp level investigate sensing capabilities of (Cu, Ni, Zn) doped on Aluminum nitride (Al12N12) nanostructures. Specifically, we focus their potential detect, analyze, sense drug flutamide (FLU) efficiently. Through advanced computational techniques, explore molecular interactions pave way for highly effective versatile biosensors. The adsorption energy values −38.76 kcal/mol, −39.39 −39.37 kcal/mol FLU@Cu–Al12N12, FLU@Ni–Al12N12, FLU@Zn–Al12N12, respectively, indicate that FLU chemically adsorbs studied reactivity conductivity system follow a decreasing pattern: FLU@Cu–Al12N12 > FLU@Ni–Al12N12 with band gap 0.267 eV, 2.197 2.932 respectively. These results suggest preferably Al12N12@Cu surface. Natural bond orbital analysis reveals significant transitions system. Quantum atom molecule (QTAIM) Non-covalent interaction (NCI) confirm nature strength interactions. Overall, our findings surfaces show promise as electronic detection real-world applications. We encourage experimental researchers use (Al12N12), particularly Al12N12@Cu,

Language: Английский

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Vibrational analysis of double-walled silicon carbide nano-cones: a finite element investigation

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: March 1, 2024

Abstract A three-dimensional finite element model is used to investigate the vibrational properties of double-walled silicon carbide nano-cones with various dimensions. The dependence on their length, apex angles and boundary conditions are evaluated. Current consists a combination beam spring elements that simulates interatomic interactions bonding nonbonding. Lennard–Jones potential employed between two non-bonding atoms. fundamental frequency mode shape calculated.

Language: Английский

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Antilymphoma activities of benzo bisthiazole derivative by molecular docking, impact of solvation, quantum chemical study, and spectroscopic (FT-IR, UV, NMR) investigation

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 7, P. 100290 - 100290

Published: Aug. 31, 2023

Lymphoma, a type of cancer that affects the lymphatic system—an essential element body's immune defense—has captured increased interest from modern researchers. This study, investigate possible antilymphoma characteristics benzo bisthiazole using both experimental and theoretical investigations at DFT/B3LYP-GD3BJ/6–311++G(d, p) level theory. study aims to provide comprehensive understanding electronic spectroscopic behavior benzo[1,2_d:4,5] (BBT), given diverse range applications for thiazole derivatives. We impact solvation on BBT's molecular structure, spectral characteristics, quantum chemical properties, vibrational modes, features, its interaction through docking. Our findings reveal intriguing insights into reactivity, highlighting enhanced reactivity in benzene with an energy gap 4.6406 eV, while demonstrating greater stability water 4.6490 eV. Notably, analysis high-energy transitions reveals prevalent n-π* transitions, some though absent UV spectra due their low oscillator strength, are also identified. The dominant constituting around 74.85 75.57% contribution, characterized across various solvents, emphasizing significance. Impressively, docking underscores potential bioactivity against lymphoma, score -6.3 kcal/mol. Moreover, 6TOF-BBT favorable hydrogen bonding amino acids, histidine (HIS: 116), glycine (GLY:55), along polypeptide chain A receptor. These bonds notably well-structured bond distances 2.75 Å 2.99 Å, respectively, further elucidating unique mechanisms.

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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Acetone Gas Sensing with Pt-Doped SiC Nanotubes for Diabetes Detection at Room-Temperature

Silicon, Journal Year: 2024, Volume and Issue: 16(9), P. 3765 - 3775

Published: April 1, 2024

Language: Английский

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Surface tailoring of Graphene via silicon co-doping with Group 15 Elements for the Detection of Ochratoxin (OTX): An Insilco Investigation

Materials Today Communications, Journal Year: 2024, Volume and Issue: 40, P. 109713 - 109713

Published: June 28, 2024

Language: Английский

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Molecular modeling of B₂₄O₂₄ scaffolds for the electrochemical sensing and detection of nitrosourea and hydroxyurea drugs: Insight from DFT calculations

Modern Physics Letters B, Journal Year: 2024, Volume and Issue: unknown

Published: July 27, 2024

Hydroxyurea (HU) and nitrosourea (NU) are well-known chemotherapeutic medications. Still, their efficiency is limited due to the possibility of misuse emission small quantities unmetabolized drugs into environment. Many side effects might occur from taking these drugs. Nanomaterials for drug detection crucial in pharmaceutical research, especially cancer therapy applications like HU NU. This work aimed examine sensitivity [Formula: see text] nanocage detecting NU by using density functional theory (DFT). We studied interactions between HU/NU optimized geometries, adsorption energies, FMO, NCI, NBO QTAIM analyses employing DFT TD-DFT at B3LYP-D3/6-31G(d,p) level theory. Specifically, energy estimates text]32.06[Formula: text]kcal/mol NU@[Formula: text]-1 ∗ complex text]28.79[Formula: HU@[Formula: text]-5 show that firmly adsorbed onto process exothermic. Through NCI analyses, noncovalent interactions, mainly van der Waals forces, have been observed When interacts with surface text], new levels formed PDOS. After analyzing value, recovery time as indicators sensing capability, it was found text]-2 exhibited best conductivity ([Formula: text]S/m), fine text]) most minor stability its gap value 3.47[Formula: text]eV. However, stable text]-3, which has an 5.08[Formula: At a text]s, text]-4 quickest time. As result rapid time, highly desirable potential application sensor. proves can be effectively detected nanocage. Our results suggest improve (HU/NU), suggesting avenues further progress.

Language: Английский

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