Observations into the reactivity, docking, DFT, and MD simulations of fludarabine and clofarabine in various solvents

Journal of Molecular Liquids, Год журнала: 2023, Номер 383, С. 122076 - 122076

Опубликована: Май 15, 2023

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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Synthesis, spectroscopic (IR and NMR), HOMO-LUMO, NLO, molecular docking and ADME study of (E)-2-(2-((5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene)hydrazineyl)-4-(4-nitrophenyl)thiazole

Journal of Molecular Structure, Год журнала: 2024, Номер 1305, С. 137745 - 137745

Опубликована: Фев. 10, 2024

Язык: Английский

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Solvent effects, chemical reactivity, docking and antimicrobial activity of silver and gold nanocages glimepiride: Experimental and theoretical calculations

Chemical Physics Impact, Год журнала: 2024, Номер 8, С. 100498 - 100498

Опубликована: Фев. 2, 2024

Glimepiride, a sulonylurea, is employed to treat type 2 diabetes. This activity discusses the indications, mode of action, and precautions glimepiride as diabetes treatments. In this study, we investigated loading Glimepiride onto Silver Gold nanocages in various states enhance their solubility stability. To accomplish this, density functional theory (DFT) time-dependent (TD-DFT) models were employed, utilizing B3LYP functional. order ascertain primary changes resulting from interactions between silver (Ag) & gold (Au) nanocages, computational analysis was conducted determine infrared (IR) spectra ultraviolet (UV) absorption spectra. Geometrical parameters such bond length, angle, dihedral angles calculated discussed. By examining global chemical reactivity descriptors molecule, most important electronic characteristics compounds are discovered. The present study has examined assessed antimicrobial properties Glimepiride.

Язык: Английский

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Spectroscopic study, Hirshfeld surface, DFT, in-silico molecular docking and ADMET studies of 2,6-bis(4-chlorophenyl)-3-isopropylpiperidin-4-one (BCIP): A potent antiviral agent

Journal of Molecular Structure, Год журнала: 2023, Номер 1291, С. 135912 - 135912

Опубликована: Май 31, 2023

Язык: Английский

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Integrated experimental and computational study of a fluorescent Schiff base: Synthesis, characterization, electronic structure properties, and biological potentials of (1E,1’E)-1,1’-(1,4-phenylene) bis(N-(2-chlorophenyl) methanimine) with a focus on molecular docking and dynamics simulation

Chemical Physics Impact, Год журнала: 2023, Номер 8, С. 100435 - 100435

Опубликована: Дек. 23, 2023

This work provides a thorough characterization of Schiff base molecule that is produced when terephthaldehyde and 2-chloroaniline are combined. A variety spectroscopic methods, including FTIR, UV-VIS, 1HNMR, 13CNMR, used to reveal the compound's spectral characteristics. It was remarkable for showing strong fluorescence emission at 340 nm, suggesting possible uses in based technology. To its unique qualities added amazing thermal resilience, which can withstand temperature as high 399°C without experiencing any noticeable degradation. Calculations using Density Functional Theory (DFT) provided information about electronic structure by revealing an energy gap 1.74 eV. The superior effectiveness against Candida albicans demonstrated molecular docking antimicrobial tests, indicating potential drug. An insight given into stability biological settings dynamics simulations, shown consistent behaviour protein-ligand complex complicated environments. has have favourable safety profile on in-silico toxicity tests. suggests compound candidate further modification pharmacological applications. makes significant contribution area innovative combination characterization, structural insights, properties considerations.

Язык: Английский

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Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNT) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations

Computational and Theoretical Chemistry, Год журнала: 2023, Номер 1227, С. 114250 - 114250

Опубликована: Июль 26, 2023

Язык: Английский

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Impact of polar (DMSO, ethanol, water) solvation on geometry, spectroscopy (FT-IR, UV, NMR), quantum chemical parameters, and the antifungal activities of benzothiazole derivative by molecular docking approach

Chemical Physics Impact, Год журнала: 2023, Номер 7, С. 100349 - 100349

Опубликована: Окт. 18, 2023

Due to their ubiquity and the rise of drug-resistant forms, Candida albicans infections pose a serious threat world health. Exploring new molecular possibilities is essential in order create newer antifungal medicines address this challenge. Herein, use density functional theory at B3LYP-D3BJ/aug-cc-pVDZ method along with silico docking was utilized examine effects polar (DMSO, ethanol, water) solvation on reactivity, spectral (NMR, UV, FT-IR) investigation, potential bis[ethyl2-(4-hydroxy-3-{(E)-[(1,3-benzothiazol-2-yl)inimo]methyl} phenyl)-4-methyl-1,3-thiazole-5-carbo -xylate (BTZ). The study finds that solvents exert notable influence BTZ's highest energy gap observed gas phase value 3.4939 eV while solvents; values are 3.4477, 3.4422 for DMSO, water, respectively. This observation implies BTZ may exhibit varying degrees reactivity under different solvents. To evaluate suitability as agent, absorption, distribution, metabolism, excretion, toxicity (ADMET) studies were conducted which reveals adheres Lipinski's rule five, demonstrating its drug-like potential. Molecular simulations against proteins (1ZAP 6ZDU) show promising binding affinities, exhibiting strong interaction 1ZAP (-5.4 kcal/mol). findings research contribute valuable insights into activity BTZ, providing candidate further exploration quest effective treatments infections.

Язык: Английский

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Synthesis, crystal structure, thermal analysis, spectroscopic, optical polarizability, and DFT studies, and molecular docking approaches of novel 2-methyl-benzylammonium derivatives for potential anti-inflammatory control

New Journal of Chemistry, Год журнала: 2024, Номер 48(36), С. 15747 - 15759

Опубликована: Янв. 1, 2024

The paper describes the synthesis, crystal structure and spectroscopic analyses of two novel complexes.

Язык: Английский

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Natural Andrographolide Isolated from Andrographis paniculata as Potent Epileptic Agent: Spectroscopy, Molecular Structure, and Molecular Docking Investigation

Chemistry Africa, Год журнала: 2023, Номер 6(5), С. 2445 - 2461

Опубликована: Апрель 8, 2023

Язык: Английский

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