Density functional theory (DFT) computation of pristine and metal-doped MC59 (M = Au, Hf, Hg, Ir) fullerenes as nitrosourea drug delivery systems

Materials Science in Semiconductor Processing, Год журнала: 2023, Номер 158, С. 107362 - 107362

Опубликована: Фев. 1, 2023

Язык: Английский

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Transition Metal-Decorated B₁₂N₁₂–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin

ACS Omega, Год журнала: 2023, Номер 8(11), С. 10006 - 10021

Опубликована: Март 7, 2023

Theoretical studies on the adsorption, sensibility, and reactivity of a boron nitride nanocage decorated with Au, Cu, Ni, Os, Pt, Zn metals as biosensor material were carried out for adsorption carboplatin by applying density functional theory computation at B3LYP-GD3BJ/def2svp level theory. All optimized structures, well calculations regards studied objective including electronic properties, geometry optimization parameters, energy studies, natural bond orbital analysis, topology sensor mechanistic thermodynamic properties (ΔG ΔH), investigated herein. As result, noticeable change in gap surfaces when interacting accounted surfaces' reactivity, stability, conductivity, work function, overall ability, implying that are good materials sensing carboplatin. Furthermore, negative energies obtained suggest surface has superior ability to sense chemisorption was seen. Substantially, geometric short length after thermodynamically spontaneous reactions, acceptable mechanism results demonstrate have strong characteristics

Язык: Английский

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Structural analysis, reactivity descriptors (HOMO-LUMO, ELF, NBO), effect of polar (DMSO, EtOH, H2O) solvation, and libido-enhancing potential of resveratrol by molecular docking

Chemical Physics Impact, Год журнала: 2023, Номер 7, С. 100296 - 100296

Опубликована: Авг. 30, 2023

The profound impact of health challenges related to libido, encompassing sexual dysfunction, hormonal imbalances, relationship difficulties, stress, anxiety, depression, and the effects certain medical conditions or medications, calls for urgent mitigative measures. As a result, this study meticulously explores compound Resveratrol (Res) uncover its substantial properties concerning libido enhancement. was optimized using DFT/ωB97XD/6-311G++(d, p) basis set in different solvents, namely DMSO (dimethyl sulfoxide), ethanol, water. Notably, geometry investigation reveals that structural bond variations can be attributed factors such as solvent polarity, screening effects, hydrogen bonding, solvation energy, conformational preferences. Substantially, Frontier Molecular Orbital (FMO) analysis explored HOMO values resulting 7.59198eV, 7.5514eV, 7.59687eV RES_DMSO, RES_EtOH, RES_H2O, respectively. Correspondingly, their LUMO were found 7.5955eV, 7.5648eV, 7.5982eV, leading respective band gaps 0.0035eV, 0.0133eV, 0.0014eV. Remarkably, RES_H2O displayed smallest energy gap (0.0014eV) among interacting compounds, indicating increased conductivity sensitivity. Furthermore, natural orbital revealed had highest permutation three complexes (376.5 kcal/mol 371.79 378.77 RES_H2O), stronger interaction between donor acceptor orbitals. Finally, molecular docking studies unveiled notable difference binding affinity, with RES exhibiting greater affinity 1UDT at -8.1 compared 1UDU, which demonstrated -6.6 kcal/mol. Thus, has potential reverse erectile dysfunction improve by inhibiting activities phosphodiesterase (1UDT 1UDU), ultimately promoting vasodilatory signals from cGMP smooth muscles penis, enhanced erection. These groundbreaking findings offer promising prospects development new effective drugs combat various conditions.

Язык: Английский

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Investigating the potential of thiazolyl carbohydrazides derivatives as anti-Candida albicans agents: An intuition from molecular modelling, pharmacokinetic evaluation, and molecular docking analysis

Chemical Physics Impact, Год журнала: 2023, Номер 7, С. 100275 - 100275

Опубликована: Июль 27, 2023

With increasing incidences of antifungal resistance, biofilm formation, and its predilection for vulnerable populations, Candida albicans have been reported to cause a wide range infections, from superficial skin irritations life-threatening systemic diseases. Therefore, understanding addressing the infections associated with has become an urgent imperative in realm global healthcare. As result, this study employed DFT calculations at DFT/ωB97XD/6–311++G (2d, 2p) level optimize geometric properties two compounds: (Z)-N'-(4-(4-bromophenyl)-3-(4-fluorophenyl)thiazol-2(3H)-ylidene)-2-(thiophen-2-yl)thiazole-5-carbohydrazide (4-FBC) (Z)-N'-(4-(4-bromophenyl)-3-(2-fluorophenyl)thiazol-2(3H)-ylidene)-2-(thiophen-2-yl)thiazole-5-carbohydrazide(2-FBC). Significantly, employing spectral analysis techniques such as FT-IR NMR, compounds were characterized identified. Additionally, (4-FBC 2-FBC) exhibited comparable reactivity stability, more promising potential water than gas phase. The Molecular Electrostatic Potential (MESP) density States (DOS) shed light on electrical characteristics intermolecular interactions occurring during chemical processes. Furthermore, natural bond orbital (NBO) provided insights into second-order perturbation energies presence intense interactions, evident order their concentrated interaction thus: 4-FBC_gas (668.34 kcal/mol) > 4-FBC _water (563.98 2-FBC _gas (978.64 Kcal/mol) 2-FBC_water (696.46 Kcal/mol). pharmacokinetics indicated favorable intestinal absorption, low distribution, cytotoxicity profiles, although required further optimization due slower clearance, enzyme immunotoxicity concerns. In addition, molecular docking revealed robust binding affinities significant conventional hydrogen bonds. optimal positions (best pose) complexes determined -8.7, -8.4, -8.3 kcal/mol, -8.6, -8.5, respectively, when interacting 4YDE, 3DRA, 1EAG. These findings provide strong evidence supporting pharmacological suitability effective choices inhibiting treating albicans.

Язык: Английский

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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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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, Год журнала: 2022, Номер 43(10), С. 8690 - 8709

Опубликована: Дек. 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.

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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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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