Exploring Charge Transfer Complexes of Fluoroquinolone Drugs and π‐Acceptors (Picric Acid and 3,5‐Dinitrobenzoic Acid): DFT Insights Into Electronic Interactions, Thermodynamic Stability, FMOs, and NLO Properties DOI
Vahideh Hadigheh Rezvan, Jaber Salehzadeh

ChemistrySelect, Год журнала: 2025, Номер 10(15)

Опубликована: Апрель 1, 2025

Abstract This research employs density functional theory (DFT) at the B3LYP/6–311G(d,p) level of to delve into intricacies charge transfer complexes (CTCs) formed between two fluoroquinolone antibiotics, norfloxacin and ciprofloxacin, serving as electron donors π‐acceptors, namely picric acid 3,5‐dinitrobenzoic acid. The study uncovers significant interactions manifested through alterations in bond lengths, so Mulliken redistribution an analysis thermodynamic stability, evidenced by binding energies (ΔE° int ) ranging from −8.33 −11.21 kcal mol −1 , alongside spontaneous complex formation indicated negative Gibbs free energy changes (‐ΔG°). investigation further corroborates its findings infrared (IR) Ultraviolet–Visible (UV–vis) spectroscopic analyses, which strongly correlate with experimental data. alignment not only substantiates theoretical vibrational modes electronic transitions computed silico but also augments reliability DFT method evaluating CTCs. Additionally, frontier molecular orbitals (FMOs) reveals that donor‐to‐acceptor occurs, accompanied a decrease HOMO‐LUMO gaps (ranging 2.85 3.68 eV). reduction indicates enhanced nonlinear optical (NLO) activity complexes. Most notably, first hyperpolarizability values (β total range 8.84 × 10 −30 17.09 esu, demonstrating these exhibit superior NLO capabilities compared urea. finding highlights their potential applicability advanced optoelectronics pharmaceutical sciences materials. In conclusion, insights gleaned this reinforce utility methods unveiling properties CTCs emphasize significance for exploration practical applications diverse scientific domains. robust consistency predictions results underscores efficacy powerful tool understanding characteristics

Язык: Английский

Synthesis, Molecular Dynamics Simulation and Antimicrobial Activity of Novel s-Triazine clubbed with three different hybrid pharmacophores DOI Creative Commons

Riki Tailor,

Krupa Prajapati,

Mustafa Alhaji Isa

и другие.

Biochemical and Biophysical Research Communications, Год журнала: 2025, Номер 749, С. 151358 - 151358

Опубликована: Янв. 19, 2025

To address microbial infections and combat drug resistance, we designed, synthesized, evaluated three novel s-triazine clubbed pharmacophores: 1-acetylpyrazoline (5a-e), 2-aminopyrimidine (6a-e), 1,5-benzodiazepine (7a-e). These were derived from chalcone (4a-e), showing improved pharmacological profiles. The compounds underwent characterization by FTIR, NMR, Mass Spectroscopy, their antimicrobial activities, along with structure-activity relationships (SAR), assessed using in silico vitro methods. Among the tested compounds, 5c, 5e, 6d, 7a, 7d, 7e demonstrated significant antibacterial activities MIC values between 50 62.5 μg/mL against Staphylococcus aureus, Streptococcus pyogenes, Escherichia coli, Pseudomonas aeruginosa, which indicates therapeutic potential. Similarly, 5b, 6a, 6c, 7b, 7c exhibited vigorous antifungal Candida albicans, Aspergillus niger, clavatus, indicating broad-spectrum efficacy. Moreover, antitubercular potential of was Mycobacterium tuberculosis H37Rv strain, identifying 7d as promising antimycobacterial agents. Molecular docking molecular dynamics simulation analyses indicated excellent binding energies stable complexes for 6e, selected proteins E. tuberculosis, albicans after 40 ns MD simulation. Compound 7a shows best activity, while 6c possessed properties both analyses. desirable experiment, synthesized compounds' efficacy various bacterial fungal species.

Язык: Английский

Процитировано

1
Synthesis, Photophysical Properties and Systematic Evaluation of New Class Fluorescein Based Derivative with Organic Solvents: Spectroscopic and Density Functional Theory Methods for Optoelectronic Applications DOI Creative Commons

M. Sucheta,

A.G. Pramod,

C. Renuka

и другие.

Journal of Fluorescence, Год журнала: 2025, Номер unknown

Опубликована: Янв. 20, 2025

Язык: Английский

Процитировано

0
Network pharmacology and molecular docking technology-based predictive study and potential targets analysis of Icariin for the treatment of diabetic nephropathy DOI

Min Chen,

Yujie Zhou, Jianglin Yang

и другие.

Biochemical and Biophysical Research Communications, Год журнала: 2025, Номер unknown, С. 151434 - 151434

Опубликована: Фев. 1, 2025

Язык: Английский

Процитировано

0
Structural insights and ADMET analysis of CAFI: hydrogen bonding, molecular docking, and drug-likeness in renal function enhancers DOI Creative Commons

P. Divya,

V.S. Jeba Reeda,

P. Rajkumar

и другие.

BMC Chemistry, Год журнала: 2025, Номер 19(1)

Опубликована: Фев. 13, 2025

Using quantum chemical calculations, spectroscopic methods, and molecular docking analysis, this work explores the electronic, structural, vibrational, biological characteristics of CAFI. Intramolecular hydrogen bonding between methyl C = O groups (with bond lengths less than 3 Å) was detected, affirming stability. Corresponded with theoretical expectations, FT-IR UV spectra corroborating CAFI's Frontier orbital study indicated HOMO-LUMO energy gaps 4.227 eV (gas) 4.792 (ethanol), underscoring charge transfer activity. Molecular revealed CAFI as most potent binder to proteins that stimulate kidney function, a binding -4.08 kcal/mol sustained connections. ADMET analysis confirmed drug-likeness, indicating advantageous absorption, distribution, metabolism, toxicity characteristics. These findings indicate potential treatment candidate for regulation renal function.

Язык: Английский

Процитировано

0
Electronic properties and adjuvant effect of riparins I-IV: inhibition of β-lactamase and QacC efflux pump in Staphylococcus aureus K4100 DOI
Cristina Rodrigues dos Santos Barbosa,

Débora de Menezes Dantas,

Suieny Rodrigues Bezerra

и другие.

Biochemical and Biophysical Research Communications, Год журнала: 2025, Номер unknown, С. 151636 - 151636

Опубликована: Март 1, 2025

Язык: Английский

Процитировано

0
Unraveling an excited state intramolecular double proton transfer pathway in 2,5-bis(benzoxazole-2-yl)benzene-1,4-diol derivatives DOI
Qiao Zhou,

Bifa Cao,

Peng Song

и другие.

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, Год журнала: 2025, Номер unknown, С. 126109 - 126109

Опубликована: Март 1, 2025

Язык: Английский

Процитировано

0
Synthesis, Computational, DFT Calculations, Photophysical and Docking Studies of Novel Fluorescent Pyrimidine-Chlorothymol Hybrid as Potent Antimicrobial Agent DOI

S. Chandrasekhar,

B.S. Prathibha,

S Bindu

и другие.

Journal of Fluorescence, Год журнала: 2025, Номер unknown

Опубликована: Март 28, 2025

Язык: Английский

Процитировано

0
Exploring Charge Transfer Complexes of Fluoroquinolone Drugs and π‐Acceptors (Picric Acid and 3,5‐Dinitrobenzoic Acid): DFT Insights Into Electronic Interactions, Thermodynamic Stability, FMOs, and NLO Properties DOI
Vahideh Hadigheh Rezvan, Jaber Salehzadeh

ChemistrySelect, Год журнала: 2025, Номер 10(15)

Опубликована: Апрель 1, 2025

Abstract This research employs density functional theory (DFT) at the B3LYP/6–311G(d,p) level of to delve into intricacies charge transfer complexes (CTCs) formed between two fluoroquinolone antibiotics, norfloxacin and ciprofloxacin, serving as electron donors π‐acceptors, namely picric acid 3,5‐dinitrobenzoic acid. The study uncovers significant interactions manifested through alterations in bond lengths, so Mulliken redistribution an analysis thermodynamic stability, evidenced by binding energies (ΔE° int ) ranging from −8.33 −11.21 kcal mol −1 , alongside spontaneous complex formation indicated negative Gibbs free energy changes (‐ΔG°). investigation further corroborates its findings infrared (IR) Ultraviolet–Visible (UV–vis) spectroscopic analyses, which strongly correlate with experimental data. alignment not only substantiates theoretical vibrational modes electronic transitions computed silico but also augments reliability DFT method evaluating CTCs. Additionally, frontier molecular orbitals (FMOs) reveals that donor‐to‐acceptor occurs, accompanied a decrease HOMO‐LUMO gaps (ranging 2.85 3.68 eV). reduction indicates enhanced nonlinear optical (NLO) activity complexes. Most notably, first hyperpolarizability values (β total range 8.84 × 10 −30 17.09 esu, demonstrating these exhibit superior NLO capabilities compared urea. finding highlights their potential applicability advanced optoelectronics pharmaceutical sciences materials. In conclusion, insights gleaned this reinforce utility methods unveiling properties CTCs emphasize significance for exploration practical applications diverse scientific domains. robust consistency predictions results underscores efficacy powerful tool understanding characteristics

Язык: Английский

Процитировано

0