Evaluating novel piperazine derivatives as aluminum corrosion inhibitor: a computational study DOI
P. S. Desai,

R. T. Vashi

Anti-Corrosion Methods and Materials, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 20, 2024

Purpose The aim of this study is to evaluate the corrosion inhibitory properties three piperazine derivatives – Ethyl 5-(piperazine-1-yl) benzofuran-2-carboxylate (EPBC), 5-[4–(1-tert-butoxyethenyl) piperazin-1-yl]-1-benzofuran-2-carboxamide (BBPC) and Tert-butyl-4–(2-(ethoxycarbonyl)benzofuran-5-yl)-piperazine-1-carboxylate (TBPC) on Al surfaces in presence hydrochloric acid (HCl). research uses density functional theory (DFT) molecular dynamics simulations explore effectiveness these as inhibitors understand their adsorption behavior at level. Design/methodology/approach This a computational approach using DFT various levels (B3LYP/6–31+G(d,p), B3LYP/6–311+G(d,p), WB97XD/DGDZVP) calculate essential quantum chemical parameters such energy gap (ΔE), ionization (I), absolute electronegativity ( χ ), electron affinity (E), dipole moment (µ), softness (s), fraction transferred (ΔN) hardness η ). Fukui function local indices are used assess sites for electrophilic nucleophilic attacks inhibitors. Molecular performed analyze (110) surface locator method. Theoretical methods like provide parameters, explaining inhibitor reactivity, whereas simulate (110), both supporting correlating with experimental inhibition efficiency trends. Findings demonstrates that all exhibit strong surface, high energies, good solubility low toxicity, making them effective acidic environments. Among three, TBPC showed superior performance, particularly HCl, due its optimal electronic stable (1 1 0) surface. Originality/value contributes field by combining calculations dynamic potential comprehensively. work advances understanding mechanisms organic metal offers detailed analysis.

Language: Английский

Fumed-Si-Pr-Ald-Barb as a Fluorescent Chemosensor for the Hg2+ Detection and Cr2O72− Ions: A Combined Experimental and Computational Perspective DOI Creative Commons
Ghodsi Mohammadi Ziarani,

Mahtab Rezakhani,

Mehran Feizi‐Dehnayebi

et al.

Molecules, Journal Year: 2024, Volume and Issue: 29(20), P. 4825 - 4825

Published: Oct. 11, 2024

The surface of fumed silica nanoparticles was modified by pyridine carbaldehyde and barbituric acid to provide fumed-Si-Pr-Ald-Barb. structure identified investigated through diverse techniques, such as FT-IR, EDX, Mapping, BET, XRD, SEM, TGA. This nanocomposite used detect different cations anions in a mixture H

Language: Английский

Citations

25
Fabrication, structural inspection, stability studies in solution and DFT calculations of some novel complexes drived from 4-(Benzothiazol-2-yliminomethyl)-phenol ligand: Pharmaceutical applications supported by molecular docking approach DOI
Ahmed M. Abu‐Dief, Mehran Feizi‐Dehnayebi, Ayman Nafady

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141284 - 141284

Published: Jan. 1, 2025

Language: Английский

Citations

10
Synthesis and DFT Calculation of Hg2+ Fluorescence Chemosensor Based on a New Hybrid Organic–Inorganic Nanoporous Material of SBA‐Pr‐Is‐Hy DOI
Zahra Panahande, Ghodsi Mohammadi Ziarani, Mehran Feizi‐Dehnayebi

et al.

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 16, 2024

ABSTRACT In this study, a new hybrid organic–inorganic nanoporous material of SBA‐Pr‐Is‐Hy was synthesized by modification SBA‐15 with (3‐chloropropyl)triethoxysilane to get SBA‐Pr‐Cl, which reacted isatin hydrazone obtain SBA‐Pr‐Is‐Hy. This compound characterized different FT‐IR, TGA, SEM, EDX, XRD, and BET techniques. Fluorescence spectroscopy studied. According the results, it can detect Hg 2+ ion detection limit 3.5 × 10 −7 M among other metal cations. is toxic dangerous; very important identify simple efficient methods. DFT calculations, including molecular electrostatic potential (MEP) surface, geometry optimization, HOMO–LUMO analysis, quantum chemical descriptors, were investigated utilizing B3LYP/6‐311G(d,p)/LANL2DZ method. The calculation verifies experimental mechanism interaction between ligand .

Language: Английский

Citations

16
Functionalizing UiO-66-NH2 by 4-chloro-3-formylcoumarin, as an optical chemosensor of Al3+ and F− and its computational studies DOI
Ghodsi Mohammadi Ziarani,

Fateme Moradi-Chaleshtori,

Marzie Sadat Mirhosseyni

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 140947 - 140947

Published: Nov. 1, 2024

Language: Английский

Citations

16
Perturbation-Theory Machine Learning for Multi-Objective Antibacterial Discovery: Current Status and Future Perspectives DOI Creative Commons
Valeria V. Kleandrova, M. Natália D. S. Cordeiro, Alejandro Speck‐Planche

et al.

Applied Sciences, Journal Year: 2025, Volume and Issue: 15(3), P. 1166 - 1166

Published: Jan. 24, 2025

Antibacterial drugs (commonly known as antibiotics) are essential for eradicating bacterial infections. Nowadays, antibacterial discovery has become an imperative need due to the lack of efficacious antibiotics, ever-increasing development multi-drug resistance (MDR), and withdrawal many pharmaceutical industries from programs. Currently, drug is widely recognized a multi-objective optimization problem where computational approaches could play pivotal role, enabling identification novel versatile agents. Yet, tackling complex phenomena such multi-genic nature infections MDR major disadvantage most modern methods. To best our knowledge, perturbation-theory machine learning (PTML) appears be only approach capable overcoming aforementioned limitation. The present review discusses PTML modeling suitable cutting-edge in discovery. In this sense, we focus attention on application models prediction and/or design multi-target (multi-protein or multi-strain) inhibitors context small organic molecules, peptide design, metal-containing nanoparticles. Additionally, highlight future applications drug-like chemotypes with multi-protein multi-strain activity.

Language: Английский

Citations

1
In-silico studies of 3-tert-butyl-7-[2-phenyl ethenyl]-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4] triazin-4-one as a Potential SARS-CoV-2 Inhibitor: Insights from an experimental and computational approach DOI

Manasa Chandramouli,

T.N. Lohith,

B.H. Gayathri

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: 1330, P. 141356 - 141356

Published: Feb. 21, 2025

Language: Английский

Citations

1
Cobalt(II) Complex Constructed from Pyrazinecarboxamide and Aromatic Carboxylic Acid: Synthesis, Single Crystal XRD Along with Computational Study DOI
Melike Nur Deniz, Muhammad Ashfaq, Seyhan Öztürk

et al.

Journal of Computational Biophysics and Chemistry, Journal Year: 2024, Volume and Issue: 23(10), P. 1325 - 1338

Published: Aug. 23, 2024

A cobalt (II) mononuclear complex was synthesized by two-nitrobenzoic acid and pyrazine-two-carboxamide ligands in the presence of sodium bicarbonate aqueous solution acetate tetrahydrate. The cobalt(II) characterized single crystal X-rays diffraction. coordination geometry octahedral with water molecules occupying axial sites. lot intermolecular interactions were response to stabilize supramolecular assembly which inspected Hirshfeld surface analysis. Enrichment ratios calculated find pair atoms having highest propensity form packing interactions. Void analysis conducted forecast how would respond applied stress. Interaction energy calculations carried out using B3LYP/6-31G(d,p) electron density model identify types most significantly contributed assembly. Moreover, data obtained from DFT showed an average level stability molecule. moderate HOMO-LUMO gap suggested reactivity, while a high electrophilicity index indicates strong tendency for electron-accepting reactions.

Language: Английский

Citations

7
Tailoring of Novel Ru (III) and Cr (III) Salen Complexes as Catalysts for a Sustainable and Green Synthesis of Dihydro‐tetrazolo [1,5‐a] thiazolo [4,5‐d] pyrimidin‐6‐yl morpholine: Experimental and Theoretical Approaches DOI
Mahmoud Abd El Aleem Ali Ali El‐Remaily,

Thomas Nady A. Eskander,

Abdullah Yahya Abdullah Alzahrani

et al.

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 15, 2024

ABSTRACT Two novel Cr (III) and Ru salen complexes based on {3,4‐Bis‐[(5‐chloro‐2‐hydroxy‐benzylidene)‐amino]‐phenyl}‐phenyl‐methanone ligand (CSAB) were synthesized. The characterized using various spectral analytical methods. catalytic performance of the CSAB was investigated via a four‐component condensation reaction involving aromatic aldehydes, rhodamine, morpholine, 5‐aminotetrazole under mild, environmentally friendly conditions. Different Lewis acids, bases, ionic liquid catalysts, solvents, catalyst amounts assessed to optimize parameters. Both systems demonstrated robust activity strictly managed conditions, with heterogeneous CSAB‐Ru showing superior efficacy compared homogeneous CSAB‐Cr catalyst. study confirmed capabilities both evaluated their recyclability reusability. (CSAB‐Ru) could be reused seven times, whereas (CSAB‐Cr) recycled four times. strong selectivity, resulting in high product yields. provides insights into synthetic applications complexes, highlighting potential organic transformations. It emphasizes ease use, safety, stability, component availability, quick yields, making them promising for future industrial applications.

Language: Английский

Citations

5
Anticancer Activity, DFT, Molecular Docking, ADMET, and Molecular Dynamics Simulations Investigations of Schiff Base Derived From 2,3‐Diaminophenazine and Its Metal Complexes DOI Open Access
Saleh M. Bufarwa, Mustapha Belaidi, Leila M. Abbass

et al.

Applied Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 39(1)

Published: Dec. 19, 2024

ABSTRACT In our previous study, Schiff base ( 1 ) complexes derived from 2,3‐diaminophenazine and metal ions Co(II) 2 ), Ni(II) 3 Cu(II) 4 Cd(II) 5 were synthesized characterized, demonstrating a significant biological activity. This study investigates their anticancer potential, specifically against prostate cancer. The exhibited notable reductions in cancer cell viability, with IC 50 values of 0.531 μM Ni(II), 0.630 Cu(II), 0.655 Co(II), comparable the standard drug enzalutamide. complex showed highest efficacy, while displayed lowest (IC = 0.648 μM). presence phenazine ring these enhances DNA binding, contributing to effects. HOMO‐LUMO calculations revealed energy gaps ranging 2.525 3.294 eV, indicating varying reactivity potential for interactions. Molecular docking studies that compound binding affinity (−9.19 kcal/mol) cancer‐related receptor, hydrogen bond dynamics simulations over 100 ns demonstrated stable RMSD below 1.5 Å, RMSF analysis provided insights into protein flexibility. ADMET favorable drug‐like properties, including good gastrointestinal absorption (> 30%), high blood–brain barrier permeability (LogBBB 0.64), human intestinal (68.47%–88.79%). No inhibition CYP2D6 was observed, suggesting low risk drug–drug These base‐metal show promising activity profiles, as therapeutic agents treatment.

Language: Английский

Citations

4
Rare open zinc cluster of a novel multidentate Schiff base containing 1,2,3-triazole derivative: Stepwise synthesis, characterization, XRD, HSA, %Vbur, τ and CV studies DOI
Musa A. Said, David L. Hughes, Nadjet Rezki

et al.

Inorganica Chimica Acta, Journal Year: 2025, Volume and Issue: 579, P. 122569 - 122569

Published: Jan. 30, 2025

Language: Английский

Citations

0