Solvent effect on molecular, electronic parameters, topological analysis and Fukui function evaluation with biological studies of imidazo [1, 2-a] pyridine-8-carboxylic acid

Journal of Molecular Liquids, Год журнала: 2023, Номер 382, С. 121863 - 121863

Опубликована: Апрель 19, 2023

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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Molecular simulation of Cu, Ag, and Au-decorated Molybdenum doped graphene nanoflakes as biosensor for carmustine, an anticancer drug

Materials Science in Semiconductor Processing, Год журнала: 2023, Номер 165, С. 107669 - 107669

Опубликована: Июнь 13, 2023

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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Two new aggreceride derivatives and other chemical constituents from the stems of Tarenna conferta Benth and their potential antileishmanial activity against Leishmania donovani promastigotes: Insight from molecular docking analysis

Biochemical Systematics and Ecology, Год журнала: 2025, Номер 121, С. 104990 - 104990

Опубликована: Фев. 24, 2025

Язык: Английский

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Derivative of aminoresin as potent anti-virulence agent: Synthesis, spectral (FT-IR, UV, NMR) analysis, molecular docking, effect of polar solvation dynamics, and quantum chemical investigation

Journal of Molecular Structure, Год журнала: 2023, Номер 1295, С. 136744 - 136744

Опубликована: Сен. 30, 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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Investigation of the Anti-Plasmodial Properties of N -2-Oxo Pyrrolidine Pentanamide-Based Sulfonamides: Experimental and Theoretical Approach

Polycyclic aromatic compounds, Год журнала: 2023, Номер 44(5), С. 2904 - 2923

Опубликована: Июнь 27, 2023

The study aimed to investigate novel pyrrolidine-pentanamide derivatives of sulfonamides as potential anti-malaria agents through a comprehensive approach involving experimental, theoretical, and in silico evaluations. compounds were synthesized using standard methods characterized NMR, FT-IR, HRMS techniques. molecular properties the investigated density functional theory (DFT) at B3LYP-D3 meta-functional/GenECP theoretical level. calculated vibrational frequencies showed good agreement with experimental results, validating accuracy capturing behavior different groups. Molecular docking simulations performed assess binding affinity amino acid residues sites two target proteins: farnesyl pyrophosphate synthase (PDB ID: 1RQJ) Plasmodium falciparum 80S ribosome 3J7A). Substantially, results demonstrated that three compounds, namely 3-Methyl-2-(4-methylphenylsulfonamido)-N-(2-oxo-2-(pyrrolidin-1-yl)ethyl)pentanamide (MMOPEP), 3-Methyl-N-(2-oxo-2-(pyrrolidin-1-yl)ethyl)-2-(phenylsulfonamido)pentanamide (MOPEPP), 3-Methyl-2-(4-nitrophenylsulfonamido)-N-(2-oxo-2-(pyrrolidin-1-yl)ethyl)pentanamide (MNOPEP), exhibited tight proteins. These favorable scores compared drugs, indicating their agents. Additionally, high electrophilicity index recorded for further supports suitability collectively suggest have promising interactions proteins, effectiveness against malaria. This provides valuable insights into affinities contributing development new therapies.

Язык: Английский

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Insight into a novel cobalt complex with promising electric energy stocker properties: A combined DFT and experimental study

Inorganic Chemistry Communications, Год журнала: 2023, Номер 158, С. 111537 - 111537

Опубликована: Окт. 1, 2023

Язык: Английский

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