Computational study on the interactions of functionalized C₂₄NC (NC=C, –OH, –NH₂, –COOH, and B) with chloroethylphenylbutanoic acid

Canadian Journal of Chemistry, Год журнала: 2022, Номер 101(1), С. 11 - 24

Опубликована: Авг. 30, 2022

Computational chemistry approach based on density functional theory (DFT) was utilized to investigate the interaction, adsorption behaviour, electronic and structural properties of nanostructured complexes formed by 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoic acid (CPB) all carbon fullerene nanocage, (C 24 NC), boron functionalized nanocage NC@B@CPB), carboxylate NC@COOH@CPB), amino NC@NH 2 @CPB), hydroxy NC@OH@CPB) materials. To understand effectively interaction drug surface, topological analysis conducted via atoms in molecule (quantum molecules) noncovalent approach. Electronic such as quantum chemical descriptors, natural bond orbital nonlinear optics are equally considered reported. All computations were achieved at B3LYP-D3 ωB97XD levels with 6-311++G(d, p) basis set. The results indicate that energy CPB C NC its derivatives range −0.52 2.89 eV indicating physisorption chemisorption mechanism prevalent mechanisms adsorption. 23 B@CPB, OH@CPB, NH @CPB observed possess best characteristics be transport vehicles for due their strong nature (chemisorption) solubility solution.

Язык: Английский

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

Journal of Molecular Structure, Год журнала: 2022, Номер 1273, С. 134233 - 134233

Опубликована: Окт. 14, 2022

Язык: Английский

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Detection of Carbon, Sulfur, and Nitrogen Dioxide Pollutants with a 2D Ca₁₂O₁₂ Nanostructured Material

ACS Omega, Год журнала: 2022, Номер 7(39), С. 34929 - 34943

Опубликована: Сен. 19, 2022

In recent times, nanomaterials have been applied for the detection and sensing of toxic gases in environment owing to their large surface-to-volume ratio efficiency. CO2 is a gas that associated with causing global warming, while SO2 NO2 are also characterized as nonbenign sense when inhaled, they increase rate respiratory infections. Therefore, there an explicit reason develop efficient nanosensors monitoring these environment. Herein, we performed quantum chemical simulation on Ca12O12 nanocage nanosensor (CO2, SO2, NO2) by employing high-level density functional theory modeling at B3LYP-GD3(BJ)/6-311+G(d,p) level theory. The results obtained from our studies revealed adsorption energies -2.01 -5.85 eV, respectively, chemisorption nature, possessing energy -0.69 eV related physisorption. Moreover, frontier molecular orbital (FMO), reactivity descriptors, noncovalent interaction (NCI) analysis stable adsorption, unstable adsorption. Thus, can infer more than gas.

Язык: Английский

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Modeling the anti-Methicillin-Resistant Staphylococcus aureus (MRSA) Activity of (E)-6-chloro-N ² -phenyl-N ⁴ -(4-Phenyl-5-(Phenyl Diazinyl)-2λ ³ , 3 λ ² - Thiazol-2-yl)-1, 3, 5-Triazine-2,4- Diamine

Polycyclic aromatic compounds, Год журнала: 2022, Номер 43(9), С. 7942 - 7969

Опубликована: Дек. 28, 2022

AbstractTo combat the rise of multidrug-resistant microorganisms like methicillin-resistant Staphylococcus aureus (MRSA), new antibiotic classes are required. Hence, experimental and theoretical calculation utilizing density functional theory (DFT) approach in-silico molecular docking have been exploited in this study on title molecule: (E)-6-chloro-N2-phenyl-N4-(4-phenyl-5-(phenyl diazinyl)-2λ3, 3 λ2- thiazol-2-yl)-1, 3, 5-triazine-2,4- diamine (CPTD) at B3PW91, ɷB97XD, PBE0/6-311++G(d, p) level to elucidate its drug potential against MRSA. Molecular analysis was performed proposed structure using following proteins PDB: ID 3T07, 4DKI, 6H50, 6U3Y best binding scores with ligand were examined be −9.6 kcal/mol, −7.2 −6.4 −8.6 kcal/mol respectively. However, it's worth noting that 3T07 displayed greater ability revealing essential amino acids as several active sites seen adhering efficiently CPTD. The dynamic simulation corroborated case protein backbone atoms, it found average RMSD values for complexes CPTD + 6H5O, and, 2.719 Å, 4.122 4.021 4.619 Å Thus, can fervently stated substantiates antibacterial or inhibitory than clindamycin, hereafter developed pharmaceutically curb MRSA.Keywords: Methicillin resistant (MRSA)DFTpharmacokineticmolecular AcknowledgementsThe authors acknowledge centre high performance computing (CHPC), University Johannesburg, South Africa providing computational resources research project.Disclosure statementNo conflict interest reported by author(s).Author contributionsHL: Project conceptualization, design, supervision. IB: Writing, results extraction, analysis, manuscript first draft. GEM, TEG FOE: Manuscript revision, review, proofreading, editing, analysis. TOUIA, HP: PN, OS, ECA, EUE, IJE: Resources, editing.Additional informationFundingThis not funded any Governmental Non-governmental agency.

Язык: Английский

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Spectroscopic characterization, polar solvation effects, DFT studies, and the antiviral inhibitory potency of a novel terpolymer based on p-Phenylenediamine – Guanidine – Formaldehyde (PGF) ligand

Journal of Molecular Structure, Год журнала: 2023, Номер 1292, С. 136049 - 136049

Опубликована: Июнь 27, 2023

Язык: Английский

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Antibacterial Potential of Trihydroxycyclohexa-2,4-Diene-1-Carboxylic Acid: Insight from DFT, Molecular Docking, and Molecular Dynamic Simulation

Polycyclic aromatic compounds, Год журнала: 2023, Номер unknown, С. 1 - 24

Опубликована: Май 22, 2023

In this study, (z)-5-((3-(2,3-dihydroxyphenyl) acryloyl) oxy)- 1,3,4-trihydroxycyclohexa-2,4-diene-1-carboxylic acid (chlorogenic acid) was isolated and characterized using UV-Visible, 1H NMR 13C NMR, FT-IR, along with detailed investigation density functional theory (DFT), in-silico molecular docking, dynamics (MD) simulation. Results from DFT calculation indicates that the titled compound is very stable energy gap of 3.7–7.8 for variable functionals, similarly, structural parameters show close agreement X-ray data bond lengths angles. The FT-IR spectrum results revealed stretching vibration O–H (3366 cm−1), C=O (1689 C–H (1636, 1606, 1522, 1442 C–O (1192 1122 cm−1). drug-likeness analyses ADME studies showed ability good oral behavior investigated as it obeys Lipinski, Ghose, Veber Egan rules. Hepatotoxic immunotoxic activities were indicated toxicity/toxicological endpoints studied compound. docking a binding affinity −8.30 9.5 kcal/mol compound, which higher than standard drug. From dynamic simulation results, chlorogenic-2H14 (complex B) variations in RMSD values less 3Å, indicating protein structure underwent minor conformational changes throughout Chlorogenic-protein complexes had average RGyr 3.704 − 4.907Å, compaction during Therefore, can be said has potential to effective an agent cholera management, obtained platform further in-vitro, vivo clinical trials.

Язык: Английский

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Structure-based drug design, molecular dynamics simulation, ADMET, and quantum chemical studies of some thiazolinones targeting influenza neuraminidase

Journal of Biomolecular Structure and Dynamics, Год журнала: 2023, Номер 41(23), С. 13829 - 13843

Опубликована: Май 9, 2023

The genetic mutability of the influenza virus leads to existence drug-resistant strains which is dangerous, particularly with lingering coronavirus disease (COVID-19). This necessitated need for search and discovery more potential anti-influenza agents avert future outbreaks. In furtherance our previous in-silico studies on 5-benzyl-4-thiazolinones as neuraminidase (NA) inhibitors, molecule 11 was selected template scaffold structure-based drug design due its good binding, pharmacokinetic profiling, better NA inhibitory activity. As such, eighteen (18) new molecules (11a-r) were designed MolDock scores compared zanamivir reference drug. However, dynamic stability 11a in binding cavity target (3TI5) showed water-mediated hydrogen hydrophobic bondings active residues such Arg118, Ile149, Arg152, Ile222, Trp403, Ile427 after MD simulation 100 ns. drug-likeness ADMET assessment all predicted non-violation stipulated thresholds Lipinski's rule properties respectively. addition, quantum chemical calculations also suggested significant reactivity their smaller band energy gap, high electrophilicity, softness, low hardness. results obtained this study proposed a reliable viewpoint development.Communicated by Ramaswamy H. Sarma.

Язык: Английский

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Metals (Ga, In) decorated fullerenes as nanosensors for the adsorption of 2,2-dichlorovinyldimethylphosphate agrochemical based pollutant

Scientific Reports, Год журнала: 2023, Номер 13(1)

Опубликована: Июнь 28, 2023

Owing to the fact that use of 2,2-dichlorovinyldimethylphosphate (DDVP) as an agrochemical has become a matter concern due its persistence and potential harm environment human health. Detecting addressing DDVP contamination is crucial protect health mitigate ecological impacts. Hence, this study focuses on harnessing properties fullerene (C60) carbon materials, known for their biological activities high importance, develop efficient sensor DDVP. Additionally, sensor's performance enhanced by doping it with gallium (Ga) indium (In) metals investigate sensing trapping capabilities molecules. The detection carefully examined using first-principles density functional theory (DFT) at Def2svp/B3LYP-GD3(BJ) level theory, specifically analyzing adsorption chlorine (Cl) oxygen (O) sites. energies Cl site were determined - 57.894 kJ/mol, 78.107 99.901 kJ/mol Cl_DDVP@C60, Cl_DDVP@Ga@C60, Cl_DDVP@In@C60 interactions, respectively. At O site, found be 54.400 114.060 114.056 O_DDVP@C60, O_DDVP@Ga@C60, O_DDVP@In@C60, energy analysis highlights chemisorption strength between surfaces molecule sites adsorption, indicating exhibits higher energy, which more favorable according thermodynamics analysis. Thermodynamic parameters (∆H ∆G) obtained from suggest considerable stability indicate spontaneous reaction in order O_DDVP@Ga@C60 > O_DDVP@In@C60 O_DDVP@C60. These findings demonstrate metal-decorated adsorbed biomolecule offer sensitivity detecting organophosphate

Язык: Английский

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Anti-inflammatory biomolecular activity of chlorinated-phenyldiazenyl-naphthalene-2-sulfonic acid derivatives: perception from DFT, molecular docking, and molecular dynamic simulation

Journal of Biomolecular Structure and Dynamics, Год журнала: 2022, Номер 41(19), С. 10136 - 10160

Опубликована: Дек. 15, 2022

In this study, two novel derivatives of naphthalene-2-sulfonic acid: 6-(((1S,5R)-3,5-dichloro-2,4,6-triazabicyclo [z3.1.0]hex-3-en-1-yl)amino)-5-((E)-phenyldiazenyl)naphthalene-2-sulfonic acid (DTPS1) and (E)-6-((4,6-dichloro-1,3,5-triazine2-yl)amino)-4-hydroxy-3-(phenyldiazenyl)naphthalene-2-sulfonic (DTPS2) have been synthesized characterized using FT-IR, UV-vis, NMR spectroscopic techniques. Applying density functional theory (DFT) at the B3LYP, APFD, PBEPBE, HCTH, TPSSTPSS, ωB97XD/aug-cc-pVDZ level theories for electronic structural properties. In-vitro analysis, molecular docking, dynamic (MD) simulation compounds was conducted to investigate anti-inflammatory potential COXs enzymes. Docking indicates binding affinity -9.57, -9.60, -6.77 -7.37 kcal/mol DTPS1, DTPS2, Ibuprofen Diclofenac which agrees with in-vitro assay. Results MD simulation, sulphonic group in DTPS1 has > 30% interaction hydroxyl oxygen atoms amino residues, but 35% DTPS2. It can be said that DTPS2 induce inhibitory effect on halt biosynthesis prostaglandins (PGs), a chief mediator inflammation pain mammals.Communicated by Ramaswamy H. Sarma.

Язык: Английский

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Trapping of dichlorosilane (H2SiCl2) gas by transition metals doped fullerene nanostructured materials

Journal of the Indian Chemical Society, Год журнала: 2023, Номер 100(3), С. 100940 - 100940

Опубликована: Фев. 13, 2023

Язык: Английский

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