Impact of Polythiophene ((C4H4S)n; n = 3, 5, 7, 9) Units on the Adsorption, Reactivity, and Photodegradation Mechanism of Tetracycline by Ti-Doped Graphene/Boron Nitride (Ti@GP_BN) Nanocomposite Materials: Insights from Computational Study DOI Creative Commons
Daniel C. Agurokpon, Hitler Louis, Innocent Benjamin

et al.

ACS Omega, Journal Year: 2023, Volume and Issue: 8(45), P. 42340 - 42355

Published: Oct. 30, 2023

This study addresses the formidable persistence of tetracycline (TC) in environment and its adverse impact on soil, water, microbial ecosystems. To combat this issue, an innovative approach by varying polythiophene ((C4H4S)n; n = 3, 5, 7, 9) units subsequent interaction with Ti-doped graphene/boron nitride (Ti@GP_BN) nanocomposites was applied as catalysts for investigating molecular structure, adsorption, excitation analysis, photodegradation mechanism within framework density functional theory (DFT) at B3LYP-gd3bj/def2svp method. reveals a compelling correlation between adsorption potential their corresponding behaviors, particularly notable fifth seventh configuration. These exhibit distinct patterns, characterized energy levels 1.3406 924.81 nm wavelengths unit 1.3391 925.88 unit. Through exploring deeper, examination exciton binding emerges pivotal factor, bolstering outcomes derived from both UV–vis transition analysis exploration. Notably, calculated energies 0.120 0.103 eV containing 5 7 segments, respectively, provide confirmation our findings. convergence data reinforces integrity earlier analyses, enhancing understanding intricate electronic energetic interplay these systems. sheds light promising polythiophene/Ti-doped nanocomposite efficient candidate TC photodegradation, contributing to advancement sustainable environmental remediation strategies. conducted theoretically; hence, experimental studies are needed authenticate use studied degrading TC.

Language: Английский

Evaluating (p-Semidine-Guanidine-Formaldehyde) terpolymer resin efficiency as anti-corrosive agent for mild steel in 1 M H2SO4: An experimental and computational approach DOI

B. Arifa Farzana,

N. Mujafarkani,

Abhinay Thakur

et al.

Inorganic Chemistry Communications, Journal Year: 2023, Volume and Issue: 158, P. 111572 - 111572

Published: Oct. 14, 2023

Language: Английский

Citations

12
Antimicrobial activity of guanidine-based terpolymers: Synthesis, Spectroscopy (FT-IR, 1H, and 13C NMR), Quantum chemical investigation, and molecular docking DOI

N. Mujafarkani,

Daniel C. Agurokpon, Rania A. Hussien

et al.

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1298, P. 137005 - 137005

Published: Nov. 4, 2023

Language: Английский

Citations

12
Synthesis, characterization and bio-activity assessment of copper complex based on a novel terpolymer DOI

Nagoor Mujafarkani,

F. M. Mashood Ahamed,

Mozhgan Afshari

et al.

International Journal of Polymeric Materials, Journal Year: 2024, Volume and Issue: 73(18), P. 1593 - 1604

Published: Feb. 4, 2024

In this study, a novel terpolymer was successfully obtained via the polycondensation polymerization of p-phenylenediamine and 2-aminothiazole with formaldehyde, employing dimethylformamide as catalyst. The molar ratio 1:1:2 for reacting monomers yielded newly devised p-phenylenediamine-2-aminothiazole-formaldehyde (P2ATF) terpolymer. Subsequently, utilized ligand to form copper complex by combining it Cu2+ ions. To check structure both its complex, comprehensive array techniques like Fourier-transform infrared spectroscopy, ultraviolet-visible nuclear magnetic resonance, elemental analysis were employed. Gel permeation chromatography employed determine average molecular weight. surface characteristics metal investigated using scanning electron microscopy, providing insights into their morphology. Furthermore, thermal properties examined thermogravimetric analysis, allowing an assessment breakdown behavior. They also subjected biological evaluations against diverse range microorganisms, encompassing Escherichia coli, Staphylococcus aureus, Candida albicans, Aspergillus niger. findings from these assessments provide valuable potential activities enhancing our understanding applications.

Language: Английский

Citations

4
Synthesis, Characterization, and biological evaluation of a novel PTF terpolymer and its copper Polychelate: Antibacterial and antifungal efficacy DOI
Anjaneyulu Bendi, A. Jafar Ahamed,

T. Jaison Jose

et al.

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: 408, P. 125403 - 125403

Published: Aug. 1, 2024

Language: Английский

Citations

3
Unveiling a novel terpolymer-metal complex: A detailed exploration of synthesis, characterization, and its potential as an antimicrobial and antioxidant agent DOI Creative Commons

N. Mujafarkani,

F. M. Mashood Ahamed,

K. Suresh Babu

et al.

Heliyon, Journal Year: 2023, Volume and Issue: 9(10), P. e20459 - e20459

Published: Sept. 27, 2023

In an innovative approach to push the boundaries of antimicrobial and antioxidant strategies, we present synthesis characterization a novel terpolymer derived from N-Phenyl-p-phenylenediamine 2-aminopyrimidine with formaldehyde in presence dimethylformamide as reaction medium through polycondensation technique. Leveraging this ligand, introduce intriguing terpolymer-metal complex, created Ni (II) metal ion. our pursuit validate structure properties these substances, performed meticulous characterizations using important spectral studies such FTIR, electronic, 1H NMR spectroscopy. This provided us unique fingerprint for (N-Phenyl-p-phenylenediamine-2-aminopyrimidine-formaldehyde) terpolymeric ligand (PAF) its complex. addition, molecular weights PAF were established gel permeation chromatography. Upon investigation, PAF-Ni complex exhibited impressive activity, tested by disc-diffusion Both demonstrated potency against range harmful bacterial fungal strains, including Staphylococcus aureus, Escherichia coli, Candida albicans, Aspergillus niger. extension their biological applications, evaluated free radical scavenging activity DPPH assay. The showcased enhanced 73.94% (IC50 = 17.58) compared 63.06% 27.61) at 100 μg/ml indicating potential role oxidative stress management.

Language: Английский

Citations

8
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 DOI Creative Commons
Obinna C. Godfrey,

Imojara Anna,

Suhailah Wasman Qader

et al.

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 7, P. 100349 - 100349

Published: Oct. 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.

Language: Английский

Citations

8
Analyses on the reactivity, topology and bioactivity of Fluazinam using density functional theory DOI Creative Commons

R. Godwini,

J. Clemy Monicka,

S. Grace Victoria

et al.

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 7, P. 100309 - 100309

Published: Sept. 10, 2023

Quantum chemical computations were initiated to perform geometry optimization of Fluazinam by B3LYP/6-311 ++ G (d, p) basis set employing the DFT approach. Sample dissolved in dichloromethane yielded single crystals for analysis through slow evaporation technique. For objective characterizing title molecule, spectroscopic methods such as FT-IR, FT-Raman, NMR, and UV-Vis studies used. The carbon atoms coupled nitrogen exhibit strongest de-shielded signals, according NMR spectra. observed spectrum is correlated with computed spectrum. Natural Bond Orbital interprets charge delocalization within molecule. Frontier molecular orbital (FMO), Molecular electrostatic potential (MEP) Fukui function analyses conducted identify reactivity hence stability compound evinced. study endorses a band gap 3.66 eV which facilitates intra-molecular transfer. MEP infers that electronegative behave an electrophile while hydrogen take nucleophilic reactivity. Weak covalent interactions well N-H-O bonding understood from topology analyses. docking confirmed good binding affinity -8.1 – 7.6 Kcal/mol target proteins then ratified experimental activity assay showing larger inhibition zone than compared standard Nystatin.

Language: Английский

Citations

5
Exploration of semi-carbazone derivatives as promising agents against cholera: Insights from spectroscopic analysis, reactivity studies (ELF, HOMO-LUMO, NBO), solvation effects, and molecular docking investigations DOI Creative Commons

Aniekan E. Owen,

Isaac A. Anyambula,

Chioma U. Benson

et al.

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 8, P. 100438 - 100438

Published: Dec. 21, 2023

This study is aimed at evaluating the impact of solvation on structural, spectroscopy (UV, NMR, FT-IR), reactivity, bonding interactions, and drug potential Pyridine 4-Carbaldehyde Semi-carbazone (PCS) against disease (cholera) causing protein in Gram-negative bacterium; Vibrio cholerae. Notably, was carried out using both experimental theoretical calculations based density functional theory (DFT) GD3B/B3LYP/6-311G++(2D,2P) level along with molecular docking. Results from UV- spectrum showed very fair absorption levels across different solvents used, peaks 463nm, 467nm, 470nm 468nm for PCS_DMSO, PCS_ETOH, PCS_H2O PCS_MEOH respectively. The reveals discrepancies between 1H NMR shifts. However, 13C shifts show minute differences. RDG analysis steric repulsions pyridine ring. Whereas, investigation electronic properties reveal that decreasing order PCS_DMSO (3.668eV) > (3.206eV) (3.202eV) PCS_ETOH (0.312eV). results docking PCS had binding affinities -5.0 Kcal/mol 7P3R -5.4 1XTC which happen to be much lesser than -10.2 formed erythromycin 7P3R. a non-feasible interactions biding affinity 18.0 Kcal/mol. MD simulation PCS-MEOH higher energy value PCS-DMSO, PCS-ETOH, PCS-H2, indicating it can interact other substances more effectively, disperse quickly. These various studied objectives, however, suggest lead compound tackling incidence, distribution prevalence cholera.

Language: Английский

Citations

5
Molecular structure properties, quantum computational, electronic, charge analyses and biological (drug-likeness and docking) studies on anti-inflammatory drug molecule of Balsalazide DOI Creative Commons

E. Devagi,

L. Rajasekaran,

K. Kalaimathi

et al.

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 8, P. 100449 - 100449

Published: Dec. 27, 2023

(E)–5-([4-(2–carboxyethylcarbamoyl) phenyl] diazenyl)-2-hydroxybenzoic acid (Balsalazide) was scrutinized theoretically using quantum computational calculation. FT-IR, UV-vis., and optimized structure data were collected utilizing the DFT approach with B3LYP functional 6-311++G(d,p) basis set. The wave number computations improved molecular geometry carried out in gas phase. Utilizing VEDA analysis, potential energy distribution analysis PED of title chemical out. Additionally, experiments on reactivity electrostatic (MEP) Researchers employed electron localization function (ELF) to demonstrate delocalization molecule. Topological Mulliken charge investigations other subjects. Intermolecular transfer interpreted natural bond orbital (NBO). RDG used concentration as a basis. To clarify how electronics-based transmissions UV-vis spectral range several solvents (Gas, Water, DMSO, Ethanol, Acetone) determined, also employed. Maximum wavelength (λ) absorbance band-gap estimates for balsalazide calculated different solvents. electrophilicity index is explain bioactivity, while docking show ligand interacts protein. Through docking, Transcription classified proteins 2Q1V 4ME0 are examined. drug-likeness molecule revealed its nature.

Language: Английский

Citations

4
Polar solvation molecular dynamics, quantum reactivity (ELF, HOMO–LUMO, NBO) studies, spectroscopy (FT-IR, UV), and the antibiotic potential of carbazide derivative via in-silico molecular docking DOI

Nagoor Mujafarkani,

Eze A. Adindu, Obinna C. Godfrey

et al.

Zeitschrift für Physikalische Chemie, Journal Year: 2024, Volume and Issue: 238(6), P. 1061 - 1088

Published: Feb. 14, 2024

Abstract Recently, the treatment of bacterial infection has been very worrisome as a decline in antibiotic sensitivity is hitting majority world population. Among many infection’s causing agents, Enterococcus species and Mycoplasma pneumonia are highly threatening because their resistance to powerful antibiotics such vancomycin, erythromycin, azithromycin. Herein, effect polar (DMSO, EtOH, MeOH, H 2 O) solvation on quantum chemical parameters, molecular structure, spectroscopy, antimicrobial potential p -phenylenediamine-thiosemicarbazide-formaldehyde (PTSF) terpolymer presented within framework density functional theory (DFT), dynamics, docking approach. ethanol was keenly observed with most insightful properties across all analyses specifically by its high energy gap (4.6344 eV) which accounted for stability compound. The revealed binding affinities PSTF respect best modes −4.6 kcal/mol LYS 288 bond distance 2.82 Å 5V2M −5.1 ASN 770 at 2.27 Å, GLU 767 2.61 ARG 777 3.69 775 2.57 ALA 763 2.86 6rj1. From result obtained, studied compound higher affinity active site 6RJ1 than that 5V2M. This suggests greater efficacy inhibiting growth M. pneumoniae vancomycin resistant faecalis . Hence, further vitro vivo studies should delve into more exploration reported ligand.

Language: Английский

Citations

1