Heteroatoms (Si, B, N, and P) doped 2D monolayer MoS₂for NH₃gas detection

RSC Advances, Journal Year: 2022, Volume and Issue: 12(40), P. 25992 - 26010

Published: Jan. 1, 2022

2D transition metal dichalcogenide MoS2 monolayer quantum dots (MoS2-QD) and their doped boron (B@MoS2-QD), nitrogen (N@MoS2-QD), phosphorus (P@MoS2-QD), silicon (Si@MoS2-QD) surfaces have been theoretically investigated using density functional theory (DFT) computation to understand mechanistic sensing ability, such as conductivity, selectivity, sensitivity toward NH3 gas. The results from electronic properties showed that P@MoS2-QD had the lowest energy gap, which indicated an increase in electrical conductivity better adsorption behavior. By carrying out comparative studies m062-X, ωB97XD, B3LYP, PBE0 methods at 6-311G++(d,p) level of theory, most negative values were observed ωB97XD for surface, signifying preferred chemisorption surface detection. provided this study also indicate dopant is a promising material monitoring ammonia gas real world. We hope research work will provide informative knowledge experimental researchers realize potential dopants, specifically candidate sensors detect

Language: Английский

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Molecular Modeling of the Spectroscopic, Structural, and Bioactive Potential of Tetrahydropalmatine: Insight from Experimental and Theoretical Approach

Polycyclic aromatic compounds, Journal Year: 2022, Volume and Issue: 43(7), P. 5958 - 5975

Published: Aug. 24, 2022

Tetrahydropalmatine have been experimentally reported to promising biological applications, although detailed theoretical investigation on its structural activities regarding potency as a potential anti-inflammatory drug candidate has not reported. In that regard, this present work focuses the experimental and of tetrahydropalmatine. The studied structure was isolated followed by calculations within framework density functional theory (DFT) employing 6-311++G(d,p) basis set. Theoretical characterization observed agree different groups were analyzed. Molecular electronic properties compound investigated using five functionals: B3LYP, PBE0, TPSSTPSS, M06-2X, wB97XD for comparative purposes which be more reactive at PBE0 stable geometry levels theory. most intense interaction from perturbation energy analysis δ→δ* PBEO with stabilization 108120.75 kcal/mol. activity molecular docking simulations results revealed proteins PDB IDs: 4Z69, 5V0V, 6U4X, 6U5A possess best pose binding affinities −7.6, −6.8, −6.6 −6.4 kcal/mol respectively.

Language: Английский

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Influence of anionic species on the molecular structure, nature of bonding, reactivity, and stability of ionic liquids-based on 1-butyl-3-methylimidazolium

Journal of Molecular Liquids, Journal Year: 2023, Volume and Issue: 387, P. 122657 - 122657

Published: July 24, 2023

Language: Английский

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Hydrogen storage capacity of Al, Ca, Mg, Ni, and Zn decorated phosphorus-doped graphene: Insight from theoretical calculations

International Journal of Hydrogen Energy, Journal Year: 2023, Volume and Issue: 48(36), P. 13362 - 13376

Published: Jan. 9, 2023

Language: Английский

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Modeling of magnesium-decorated graphene quantum dot nanostructure for trapping AsH₃, PH₃and NH₃gases

RSC Advances, Journal Year: 2023, Volume and Issue: 13(20), P. 13624 - 13641

Published: Jan. 1, 2023

A magnesium-decorated graphene quantum dot (C24H12-Mg) surface has been examined theoretically using density functional theory (DFT) computations at the ωB97XD/6-311++G(2p,2d) level of to determine its sensing capability toward XH3 gases, where X = As, N and P, in four different phases: gas, benzene solvent, ethanol solvent water. This research was carried out phases order predict best possible phase for adsorption toxic gases. Analysis electronic properties shows that energy gap follows NH3@C24H12-Mg < PH3@C24H12-Mg AsH3@C24H12-Mg. The results obtained from studies show all calculated energies are negative, indicating nature is chemisorption. can be arranged an increasing trend performance noted gas compared other studied counterparts. interaction between adsorbed gases surfaces a non-covalent nature, as confirmed by atoms-in-molecules (QTAIM) interactions (NCI) analysis. overall suggest we infer C24H12-Mg more efficient AsH3 than PH3 NH3.

Language: Английский

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Molecular modeling and DFT studies of diazenylphenyl derivatives as a potential HBV and HCV antiviral agents

Chemical Physics Impact, Journal Year: 2022, Volume and Issue: 5, P. 100122 - 100122

Published: Nov. 7, 2022

• Some novel compounds Synthesized as antiviral drug for HBC and HCV NBO analysis used to explain charge transfer of the synthesized leading stability The titled molecules gave better binding affinity compared Tolbivudine Sofosbuvir which are standard drugs compound C, has highest second order perturbation energies but least reactive. need particularly hepatitis B (HBV) C (HCV) virus cannot be over emphasized hence, this work focuses on intermolecular interaction three diazenylphenyl compounds; 5-((E)-(4-((E)-(3-hydroxy-nitrosonaphthalen-1-yl)diazinyl)phenyl)diazinyl)-3,8a-dihydroquinolin-8-ol, (Z)-4-(E-(4-(E)-(2,4-dihydroxyphenyl)phenyl)diazinyl-2-(hydroxyamino)-4a,8a-dihyroapthalen-1(2H)-one, 4-((E)-(4-((E)-(2-hydroxy-3-nitrosophenyl)diazenyl)phenyl)diazenyl)-4a,8a-dihydronaphthalen-1(4H)-one depicted A, respectively. We have performed a comprehensive quantum computational study ascertain likeness molecules. Interestingly, Compound was found most stable A B. In Density state (DOS) studies, hydrogen observed peak in antibonding region whereas carbon values at bonding molecular orbitals. energies. dynamics simulation individual indicate that + 4MWF complex energy than other complexes RMSD targeted K7F, 6CWT, 5YAX proteins more conformationally when bound with Antiviral property investigated by docking selected viral proteins. studied were Telbivudine sofosbuvir drugs.

Language: Английский

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Functionalized boron doped graphene (BGP) as smart nanocarrier for delivery of hydroxyurea (HU) drug

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 7, P. 100291 - 100291

Published: Aug. 27, 2023

The concerning toxicity associated with Hydroxyurea (HU), an anticancer drug used in cancer treatment, has spurred significant attention within the research community over years. To address this adverse effect, there is a critical need for smart and targeted delivery system (Nano carrier) that can effectively deliver to tumor site while minimizing side effects patient. In study, we employed density functional theory computations at (DFT)/ωB97XD/6-311++G (d, p) level of evaluate adsorption properties functionalized boron-doped graphene (BGP) surfaces, namely COOH@BGP, NH2@BGP, OH@BGP, HU drug. electronic analysis revealed COOH@BGP/HXU (M2) exhibited most favorable reactivity energy gap value 5.3756eV, making it reactive surface compared other complexes investigated. Moreover, comprehensive natural bond orbital was conducted investigate hyper-conjugative effects, hybridization, charge transfer, H-bonding interactions systems studied. results confirmed following trend: HXU-COOH@BGP > HXU-OH@BGP (K2) HXU-NH2@BGP (Q2). Additionally, topological (QTAIM) Non-covalent interaction (NCI) were performed ascertain forces play. strongly support electrostatic force M2 complex, suggesting presence hydrogen facilitate doped surface's ability bind HXU enhance smooth investigated Furthermore, studies negative values, indicating adsorption. Among all analyzed complexes, nanocarrier demonstrated suitable characteristics These findings hold promise development efficient could potentially mitigate treatment outcomes."

Language: Английский

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Antihypotensive potency of p-synephrine: Spectral analysis, molecular properties and molecular docking investigation

Journal of Molecular Structure, Journal Year: 2022, Volume and Issue: 1273, P. 134233 - 134233

Published: Oct. 14, 2022

Language: Английский

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Synthesis, Characterization and Theoretical Investigations on the Molecular Structure, Electronic Property and anti-Trypanosomal Activity of Benzenesulphonamide-Based Carboxamide and Its Derivatives

Polycyclic aromatic compounds, Journal Year: 2022, Volume and Issue: 43(10), P. 8690 - 8709

Published: Dec. 5, 2022

Sulfonamide-based carboxamide drugs have multiple active sites that confers them with a variety of chemical and pharmacological activities. The combination structural functionalities has been established to be vital in the drug discovery process. synthesis novel, nontoxic, cheap effective anti-parasitic analogues is trending aspect pharmaceutical medicinal chemistry research. In this research, synthesis, characterization, density functional theory (DFT) investigation reactivity anti-trypanosomal simulation benzenesulphonamide-based derivatives was carried out for 2-[N-(benzenesulfonyl)-1-phenylformamido]-N-(4-nitrophenyl)acetamide(BPNA), 2-[N-(benzenesulfonyl)-1-phenylformamido]-N-(4-nitrophenyl)-3-phenylpropanamide (BPNPP), 2-[N-(benzenesulfonyl)-1-phenylformamido]-3-(1H-indol-2-yl)-N-(4-nitrophenyl)propenamide (BPINP) 2-[N-(benzenesulfonyl)-1-phenylformamido]-4-methyl-N-(4-nitrophenyl)pentanamide (BPMNP) following an environmentally friendly zinc chloride catalyst mediated synthesis. lower value HOMO-LUMO energy gap (2.9756 eV) observed BPMNP indicated its higher biological activity. global electrophilicity index (ω), which related hardness potential line other descriptors showed order > BPINP BPNPP BPNA. NBO analysis σ → σ*, σ* →π*, π π*, π* transitions were all compounds while lowest highest stabilization energy, respectively. From molecular docking analysis, again, most stable binding − 9.6 kcal/mol bond length 1.99 Å, evidently performing better than standard −7.6 2.89 obtained follow decreasing as thus; BPNA strongly indicates alkane-substituted benzenesulphonamide carboxamides especially possess potent curative properties against trypanosomiasis.

Language: Английский

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Comprehensive Computational Studies of Naturally Occurring Kuguacins as Antidiabetic Agents by Targeting Visfatin

Chemistry Africa, Journal Year: 2023, Volume and Issue: 6(3), P. 1415 - 1427

Published: Jan. 29, 2023

Language: Английский

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