Antilymphoma activities of benzo bisthiazole derivative by molecular docking, impact of solvation, quantum chemical study, and spectroscopic (FT-IR, UV, NMR) investigation DOI Creative Commons

Uzitem J. Undiandeye,

Bassey E. Inah, Obinna C. Godfrey

et al.

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 7, P. 100290 - 100290

Published: Aug. 31, 2023

Lymphoma, a type of cancer that affects the lymphatic system—an essential element body's immune defense—has captured increased interest from modern researchers. This study, investigate possible antilymphoma characteristics benzo bisthiazole using both experimental and theoretical investigations at DFT/B3LYP-GD3BJ/6–311++G(d, p) level theory. study aims to provide comprehensive understanding electronic spectroscopic behavior benzo[1,2_d:4,5] (BBT), given diverse range applications for thiazole derivatives. We impact solvation on BBT's molecular structure, spectral characteristics, quantum chemical properties, vibrational modes, features, its interaction through docking. Our findings reveal intriguing insights into reactivity, highlighting enhanced reactivity in benzene with an energy gap 4.6406 eV, while demonstrating greater stability water 4.6490 eV. Notably, analysis high-energy transitions reveals prevalent n-π* transitions, some though absent UV spectra due their low oscillator strength, are also identified. The dominant constituting around 74.85 75.57% contribution, characterized across various solvents, emphasizing significance. Impressively, docking underscores potential bioactivity against lymphoma, score -6.3 kcal/mol. Moreover, 6TOF-BBT favorable hydrogen bonding amino acids, histidine (HIS: 116), glycine (GLY:55), along polypeptide chain A receptor. These bonds notably well-structured bond distances 2.75 Å 2.99 Å, respectively, further elucidating unique mechanisms.

Language: Английский

Density functional theory (DFT) computation of pristine and metal-doped MC59 (M = Au, Hf, Hg, Ir) fullerenes as nitrosourea drug delivery systems DOI
Chioma G. Apebende, Goodness J. Ogunwale, Hitler Louis

et al.

Materials Science in Semiconductor Processing, Journal Year: 2023, Volume and Issue: 158, P. 107362 - 107362

Published: Feb. 1, 2023

Language: Английский

Citations

42
Transition Metal-Decorated B12N12–X (X = Au, Cu, Ni, Os, Pt, and Zn) Nanoclusters as Biosensors for Carboplatin DOI Creative Commons
Innocent Benjamin, Hitler Louis,

Gideon A. Okon

et al.

ACS Omega, Journal Year: 2023, Volume and Issue: 8(11), P. 10006 - 10021

Published: March 7, 2023

Theoretical studies on the adsorption, sensibility, and reactivity of a boron nitride nanocage decorated with Au, Cu, Ni, Os, Pt, Zn metals as biosensor material were carried out for adsorption carboplatin by applying density functional theory computation at B3LYP-GD3BJ/def2svp level theory. All optimized structures, well calculations regards studied objective including electronic properties, geometry optimization parameters, energy studies, natural bond orbital analysis, topology sensor mechanistic thermodynamic properties (ΔG ΔH), investigated herein. As result, noticeable change in gap surfaces when interacting accounted surfaces' reactivity, stability, conductivity, work function, overall ability, implying that are good materials sensing carboplatin. Furthermore, negative energies obtained suggest surface has superior ability to sense chemisorption was seen. Substantially, geometric short length after thermodynamically spontaneous reactions, acceptable mechanism results demonstrate have strong characteristics

Language: Английский

Citations

39
Influence of anionic species on the molecular structure, nature of bonding, reactivity, and stability of ionic liquids-based on 1-butyl-3-methylimidazolium DOI

Mbang I. Ofem,

Chinyere A. Ayi,

Hitler Louis

et al.

Journal of Molecular Liquids, Journal Year: 2023, Volume and Issue: 387, P. 122657 - 122657

Published: July 24, 2023

Language: Английский

Citations

34
Millettia Aboensis Leaves Extract as Eco-Friendly Corrosion Inhibitor for Mild Steel in Acidizing Solution: From Experimental to Molecular Level Prediction DOI Creative Commons
F. E. Abeng, Benedict I. Ita, M.E. Ikpi

et al.

Results in Engineering, Journal Year: 2024, Volume and Issue: unknown, P. 102950 - 102950

Published: Sept. 1, 2024

Language: Английский

Citations

16
Molecular modeling of the structural, electronic, excited state dynamic, and the photovoltaic properties of the oligomers of n-corannulene (n = 1–4) DOI Creative Commons
Hamid Hadi, Hitler Louis, Terkumbur E. Gber

et al.

Heliyon, Journal Year: 2023, Volume and Issue: 9(10), P. e20706 - e20706

Published: Oct. 1, 2023

Despite the fact that n-corannulene oligomers (n = 1-4) have a variety of electronic and optical properties, including ability to be tuned potential used as light-harvesting materials, there has not been computational assessment their structural, electronic, properties. Herein, evaluation concerned materials regarding potent use in solar cell technology conducted via DFT/CAM-B3LYP M062X/6-311+G level theory. It was observed calculated 1st frequency n-Corannulene were 144.15, 106.36, 48.96 42.21 respectively. Notably, computed cohesive energy value increased number Corannulene units increases while characteristics revealed chemical activity structures rose. Both calculation techniques demonstrate HOMO decreasing LUMO based on external electric field (EF) effect. The findings demonstrated EF intensity increases, gap (Eg/eV |EHOMO-ELUMO|) these molecular systems decreases which can attributed decrease electron transfer barrier. 4-Corannulene showed highest wave length adsorption for investigated compound at 546.18 nm, with oscillator strength 0.2708 lowest transition 2.2700 eV, arising from S0-S1 (H-L) major percentage contribution 93.34 % comparison compounds. We are hopeful this research will help experimental researchers understand n-Corannulene, specifically 4-corannulene, powerful material applications ranging cell, photovoltaic properties many others.

Language: Английский

Citations

21
Modeling of Cu, Ag, and Au-decorated Al12Se12 nanostructured as sensor materials for trapping of chlorpyrifos insecticide DOI
Michael Akomaye Akpe, Hitler Louis, Terkumbur E. Gber

et al.

Computational and Theoretical Chemistry, Journal Year: 2023, Volume and Issue: 1226, P. 114218 - 114218

Published: June 27, 2023

Language: Английский

Citations

19
Modeling of transition metals coordination polymers of benzene tricarboxylate and pyridyl oxime-based ligands for application as antibacterial agents DOI

Patrick M. Utsu,

Chinyere A. Anyama,

Terkumbur E. Gber

et al.

Journal of the Indian Chemical Society, Journal Year: 2023, Volume and Issue: 100(6), P. 100993 - 100993

Published: May 12, 2023

Language: Английский

Citations

18
Elucidating the antibacterial efficacy of thiadiazol derivative against carbapenem-resistant Klebsiella pneumoniae and Pseudomonas aeruginosa: An in-silico perspective DOI Creative Commons

Solomon O. Iyam,

Sopuruchukwu E. Ogbodo,

Ejike R. Okafor

et al.

Chemical Physics Impact, Journal Year: 2024, Volume and Issue: 8, P. 100466 - 100466

Published: Jan. 14, 2024

The sobering reality is that numerous infectious diseases can no longer be effectively treated with antibiotics, necessitating immediate attention and action. Therefore, this study explores a thiadiazol derivative for the purpose of elucidating its antibacterial efficacy against carbapenem-resistant Klebsiella pneumonia Pseudomonas aeruginosa. Prior to examination, compound (DOP) under was structurally electronically investigated utilizing density functional theory (DFT) at ωB97XD/6–311++G (d, p) level theory. Interestingly, comprehensive investigation encompassed spectral analyses including FT-IR, UV-excitation all studied in different solvents DMSO, water, methanol. Results frontier molecular orbital (FMO) analysis, DOP_gas showcased lowest energy gap 3.943 eV, implying heightened reactivity. Substantially, results from pharmacokinetic studies illuminated facets distribution, metabolism, toxicity. Thus, registering possess incredible drug-like properties suggesting detriments terms treatment. Notwithstanding, resounding docking presented DOP exhibited notable binding affinities formed strong conventional hydrogen bonds specific residues, indicating robust interactions. Particularly, DOP_6V78 DOP_4WEJ displayed highest -11.0 kcal/mol 10.1 aeruginosa, respectively. These findings underscore potential therapeutic Carbapenem-resistant strains, favorable attributes comparison drugs affinity interaction strength.

Language: Английский

Citations

7
Modeling the anti-Methicillin-Resistant Staphylococcus aureus (MRSA) Activity of (E)-6-chloro-N 2 -phenyl-N 4 -(4-Phenyl-5-(Phenyl Diazinyl)-2λ 3 , 3 λ 2 - Thiazol-2-yl)-1, 3, 5-Triazine-2,4- Diamine DOI
Innocent Benjamin, Hitler Louis,

Francis O. Ekpen

et al.

Polycyclic aromatic compounds, Journal Year: 2022, Volume and Issue: 43(9), P. 7942 - 7969

Published: Dec. 28, 2022

AbstractTo combat the rise of multidrug-resistant microorganisms like methicillin-resistant Staphylococcus aureus (MRSA), new antibiotic classes are required. Hence, experimental and theoretical calculation utilizing density functional theory (DFT) approach in-silico molecular docking have been exploited in this study on title molecule: (E)-6-chloro-N2-phenyl-N4-(4-phenyl-5-(phenyl diazinyl)-2λ3, 3 λ2- thiazol-2-yl)-1, 3, 5-triazine-2,4- diamine (CPTD) at B3PW91, ɷB97XD, PBE0/6-311++G(d, p) level to elucidate its drug potential against MRSA. Molecular analysis was performed proposed structure using following proteins PDB: ID 3T07, 4DKI, 6H50, 6U3Y best binding scores with ligand were examined be −9.6 kcal/mol, −7.2 −6.4 −8.6 kcal/mol respectively. However, it's worth noting that 3T07 displayed greater ability revealing essential amino acids as several active sites seen adhering efficiently CPTD. The dynamic simulation corroborated case protein backbone atoms, it found average RMSD values for complexes CPTD + 6H5O, and, 2.719 Å, 4.122 4.021 4.619 Å Thus, can fervently stated substantiates antibacterial or inhibitory than clindamycin, hereafter developed pharmaceutically curb MRSA.Keywords: Methicillin resistant (MRSA)DFTpharmacokineticmolecular AcknowledgementsThe authors acknowledge centre high performance computing (CHPC), University Johannesburg, South Africa providing computational resources research project.Disclosure statementNo conflict interest reported by author(s).Author contributionsHL: Project conceptualization, design, supervision. IB: Writing, results extraction, analysis, manuscript first draft. GEM, TEG FOE: Manuscript revision, review, proofreading, editing, analysis. TOUIA, HP: PN, OS, ECA, EUE, IJE: Resources, editing.Additional informationFundingThis not funded any Governmental Non-governmental agency.

Language: Английский

Citations

26
Spectroscopic characterization, polar solvation effects, DFT studies, and the antiviral inhibitory potency of a novel terpolymer based on p-Phenylenediamine – Guanidine – Formaldehyde (PGF) ligand DOI

N. Mujafarkani,

Mmefone A. Ojong, A. Jafar Ahamed

et al.

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1292, P. 136049 - 136049

Published: June 27, 2023

Language: Английский

Citations

16