Sonochemical Synthesis of Schiff Base of Substituted Benzoxazolone: A Quantum Chemical, Antibacterial Evaluation and Molecular Docking Study

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(5)

Published: Feb. 1, 2025

Abstract The derivatives of benzoxazolone (BOA) have attracted a lot interest because their diverse pharmacological potential as therapeutic agents. In this work, we report an environmentally friendly synthetic method based on ultrasonication(US) well conventional to prepare new BOA (M1–M4). Furthermore, the were reacted with p ‐nitro, ‐chloro, and ‐hydroxy anilines get Schiff bases compounds (M5–M16). results demonstrated that, in comparison traditional approaches, ultrasonication had higher reaction kinetics energy efficiency. Additionally, quantum chemical calculations molecular docking studies performed understand mechanisms evaluate antibacterial synthesized compounds. presence electron‐withdrawing group at para position substituted follows trend ─NO 2 > ─Cl ─OH, leading formation energies corresponding products reflected progression reactions mechanistic studies. Further, methyl enhances binding interaction affinity Escherichia coli , however basis scores nitro containing (M5, M8, M11, M14) exhibited stronger interactions protein E. compared chlorine hydroxyl groups. also found consistent vitro results.

Language: Английский

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Curcumin Electroanalysis at a Disposable Graphite Electrode

Biosensors, Journal Year: 2025, Volume and Issue: 15(3), P. 137 - 137

Published: Feb. 23, 2025

Curcumin (CU, turmeric), a polyphenolic phytochemical that is largely used as food spice, has benefits for human health, which have led to increased interest in its therapeutic applications and analysis from different matrices. The two guaiacol moieties of CU are responsible antioxidant properties allow voltammetric quantification. Cyclic differential pulse voltammetry (DPV) investigations at single-use pencil graphite electrode (PGE) emphasized complex pH-dependent processes, involving an equal number protons electrons. Theoretical calculations predicted folded geometry the β-diketone conformers, interact with PGE surface, exposing electroactive only one aromatic ring. Gibbs energy variations structures involved electro-oxidation theoretical electrochemical potential values were calculated. CU’s DPV cathodic peak intensity recorded HB-type 0.05 mol × L−1 H2SO4 varied linearly range 5.00 10−8–5.00 10−6 CU. method’s detection quantification limits 2.12 10−8 6.42 L−1, respectively. practical applicability developed method, successfully tested by assessment dietary supplements, provided recovery 99.28 ± 2.04%.

Language: Английский

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Analytical First Derivatives of the SCF Energy for the Conductor‐Like Polarizable Continuum Model With Non‐Static Radii

Journal of Computational Chemistry, Journal Year: 2025, Volume and Issue: 46(11)

Published: April 24, 2025

ABSTRACT Within this work, we present the derivation and implementation of analytical gradients for Gaussian‐switching (SwiG) Conductor‐like Polarizable Continuum Model (CPCM) with general nuclear coordinate‐dependent non‐static radii used creation van der Waals‐type cavities. This is done using recently presented dynamic adjustment continuum solvation ( Draco ) scheme. allows efficient geometry optimization reasonable numerical Hessian calculations. The derived gradient implemented in ORCA, therefore easily applicable. validated by comparing testing optimizations on a diverse test set, including small organic compounds, metal‐organic complexes, highly charged species. We additionally continuity potential energy surface an example where very strong changes occur. computational efficiency investigated.

Language: Английский

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Comprehensive density functional theory studies on Kojic acid derivatives: NBO, basicity, aromaticity and antioxidant investigations

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1232, P. 114470 - 114470

Published: Jan. 11, 2024

Language: Английский

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Efficient and Accurate pKa Prediction Enabled by Pre-Trained Machine-Learned Interatomic Potentials

Published: March 8, 2024

Quickly and accurately predicting the pKa of small molecules is an important unsolved challenge in computational chemistry: while approaches based on electronic structure theory have shown great promise, utility these methods limited by considerable expense requisite computations. In this study, we investigate AIMNet2, a machine-learned interatomic potential, as low-cost surrogate for prediction. The accuracy AIMNet2-based prediction workflow evaluated over wide range compounds functional groups, potential sources error are discussed.

Language: Английский

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Sulfotransferase‐mediated phase II drug metabolism prediction of substrates and sites using accessibility and reactivity‐based algorithms.

Molecular Informatics, Journal Year: 2024, Volume and Issue: 43(10)

Published: Aug. 7, 2024

Sulphotransferases (SULTs) are a major phase II metabolic enzyme class contributing ~20 % to the Phase metabolism of FDA-approved drugs. Ignoring potential for SULT-mediated leaves strong drug-drug interactions, often causing late-stage drug discovery failures or black-boxed warnings on FDA labels. The existing models use only accessibility descriptors and machine learning (ML) methods site sulfonation (SOS) predictions SULT. In this study, variety accessibility, reactivity, hybrid algorithms have been developed make accurate substrate SOS predictions. Unlike literature models, reactivity parameters aliphatic aromatic hydroxyl groups (R/Ar-O-H), Bond Dissociation Energy (BDE) gave with True Positive Rate (TPR)=0.84 We offer mechanistic insights explain these novel findings that not recognized in literature. like ratio Chemgauss4 Score (CGS) Molecular Weight (MW) CGS/MW distance from cofactor (Dis) were essential showed TPR=0.72. Substrates consistently had lower BDE, Dis, than non-substrates. Hybrid also performed acceptablely Using best Algorithms an acceptable performance prediction: TPR=0.62, False (FPR)=0.24, Balanced accuracy (BA)=0.69, TPR=0.98, FPR=0.60, BA=0.69. A rule-based method was added improve predictive performance, which improved algorithm TPR, FPR, BA. Validation using external dataset drug-like compounds TPR=0.67, FPR=0.00, TPR=0.80 FPR=0.44 Algorithm. Comparisons standard ML show our shows higher classification datasets. Overall, (SOS predictor) give will be valuable community academia industry. predictor is freely available academic/non-profit research via GitHub link.

Language: Английский

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Reaction-Free Energies for Complexation of Carbohydrates by Tweezer Diboronic Acids

The Journal of Physical Chemistry B, Journal Year: 2024, Volume and Issue: 128(38), P. 9213 - 9223

Published: Sept. 16, 2024

The accurate calculation of reaction-free energies (Δ

Language: Английский

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