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

и другие.

Chemical Physics Impact, Год журнала: 2023, Номер 8, С. 100438 - 100438

Опубликована: Дек. 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.

Язык: Английский

Derivative of aminoresin as potent anti-virulence agent: Synthesis, spectral (FT-IR, UV, NMR) analysis, molecular docking, effect of polar solvation dynamics, and quantum chemical investigation DOI
Chioma B. Ubah,

N. Mujafarkani,

S. Ambika

и другие.

Journal of Molecular Structure, Год журнала: 2023, Номер 1295, С. 136744 - 136744

Опубликована: Сен. 30, 2023

Язык: Английский

Процитировано

9
Amide-functionalized g-C3N4 nanosheet for the adsorption of arsenite (As3+): Process optimization, experimental, and density functional theory insight DOI
Mohammad Khajavian,

Sadegh Kaviani,

Irina Piyanzina

и другие.

Colloids and Surfaces A Physicochemical and Engineering Aspects, Год журнала: 2024, Номер 690, С. 133803 - 133803

Опубликована: Март 26, 2024

Язык: Английский

Процитировано

3
Targeting small druggable compounds against 3RZE histamine H1 receptor as potential of anti-allergic drug applying molecular modeling approach DOI Creative Commons

Adeel Akram,

Chia‐Hung Su, Chun-Chong Fu

и другие.

Future Journal of Pharmaceutical Sciences, Год журнала: 2024, Номер 10(1)

Опубликована: Июнь 6, 2024

Abstract Background Allergic disorders, prevalent global health concerns, afflict a substantial portion of the world’s population. These maladies result from an exaggerated immune system response to ordinarily innocuous substances, such as pollen, dust mites, and specific dietary components. Clinical manifestations this heightened include itching, swelling, respiratory impairment, often accompanied by releasing mediators like histamine. The pathophysiological mechanisms allergy disorders are intricate, arising complex interplay between genetic environmental factors. While clinical presentations may vary, all conditions share common foundation in dysregulated allergens. Result current aim study was identify innovative anti-allergic agents capable inhibiting histamine effectively mitigating allergic reactions utilizing computer-aided drug design approach discovery studio (DS) 2022 v 23.1.1 package. overarching identifying potential candidates targeting active site within H1 receptor complex; therefore, collection 4000 small druggable compounds curated ZINC, PubChem, DRUG BANK databases sources. Four appeared promising after assessing docking scores binding energies. Notably, Compound ID 34154, recognized tymazoline, showed highest affinity for 3RZE, suggesting it be most choice more research. Further chemoinformatic ADMET (absorption, distribution, metabolism, excretion, toxicity) analyses were conducted assess drug-like qualities chosen molecule. In addition, bioisosteric substitution techniques employed enhance tymazoline’s characteristics. Conclusion Tymazoline shows strong with 3RZE verified drug-likeness criteria inhibit disorders. Furthermore, molecular dynamics (MD) studies corroborated agent, demonstrating contact ligand that is well defined stable.

Язык: Английский

Процитировано

3
The Effects of Khat Chewing among Djiboutians: Dental Chemical Studies, Gingival Histopathological Analyses and Bioinformatics Approaches DOI Creative Commons
Fatouma Mohamed Abdoul‐Latif, Ayoub Ainane,

Ali Mérito

и другие.

Bioengineering, Год журнала: 2024, Номер 11(7), С. 716 - 716

Опубликована: Июль 15, 2024

This study examined the effects of khat chewing on oral gingival conditions by adopting a targeted process which combined physicochemical analyses teeth, histopathological examinations gums, and bioinformatics modeling. The evaluation teeth in consumers compared to non-consumers was carried out using specific analytical techniques; hence, results this initial investigation revealed significant erosion tooth enamel due chewing, as well an alteration essential chemical composition teeth. Additionally, complemented preliminary studies showing severe inflammation gums mucosa users. understanding these enriched analysis, where modeling via computational methods. phase molecular docking mechanisms, including interaction between cathinone, main alkaloid khat, protein receptors involved protection tissues against infections. In summary, multidisciplinary research provided in-depth view health issues related combining experimental with perspectives.

Язык: Английский

Процитировано

3
A DFT study of eugenol adsorption onto pure and Si-doped Al12N12 and B12N12 fullerene-like nanocages DOI

Vincent de Paul Zoua,

Fritzgerald Kogge Bine,

Ismaèl Figapka Pagoré

и другие.

Computational and Theoretical Chemistry, Год журнала: 2024, Номер 1240, С. 114807 - 114807

Опубликована: Авг. 13, 2024

Язык: Английский

Процитировано

3
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

и другие.

Chemical Physics Impact, Год журнала: 2023, Номер 7, С. 100349 - 100349

Опубликована: Окт. 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.

Язык: Английский

Процитировано

8
Study of new carbonitrile as an anti-muscular dystrophy agent: Crystal, vibrational spectroscopy, molecular docking, electronic and intermolecular interaction investigations by the DFT method DOI
Arulraj Ramalingam,

Chinnaraja Duraisamy,

Hitler Louis

и другие.

Journal of Molecular Structure, Год журнала: 2023, Номер 1299, С. 137031 - 137031

Опубликована: Ноя. 8, 2023

Язык: Английский

Процитировано

7
Unveiling of Indanone‐Benzimidazole Hybrids as Anti‐Alzheimer's Agents: Computational and Experimental Studies DOI
Pragati Kushwaha, Bhanuranjan Das, Rajnish Kumar

и другие.

ChemistrySelect, Год журнала: 2024, Номер 9(15)

Опубликована: Апрель 15, 2024

Abstract The growing concern of Alzheimer's disease underscores the urgent requirement for development novel therapeutic agents. In this study, a series 15 hybrid molecules containing Indanone‐Benzimidazole heterocycles were designed utilizing molecular hybridization approach. synthesized characterized by spectroscopic techniques and their anti‐Alzheimer's behaviour examined. Biological assessment demonstrated that compounds 14 exhibited significant reduction “human” amyloid beta (A β ) peptide aggregation, expressing on transgenic Caenorhabditis elegans ( C. strain CL4176. These further evaluated AChE inhibitory effects in CL2006 found significant. Molecular docking investigations have elucidated commendable affinity studied ligands towards A pentamer (PDB: 2BEG) acetylcholinesterase (AChE) 4EY7). Subsequent to these studies, dynamics simulations conducted, affirming stability both association with ACh. Additionally, Density functional theory (DFT) calculations performed using B3LYP energy level basis set 6–311 G (d, p) correlate experimental results. Taken together, all findings evidenced results study sheds light potential hybrids.

Язык: Английский

Процитировано

2
Experimental and theoretical investigation into the design of nickel(II), copper(II), and zinc(II) complexes substituted with pyrazole ligand DOI

Malak Khalaf Alenzi,

Mohammad Azam, Saud I. Al–Resayes

и другие.

Polyhedron, Год журнала: 2024, Номер 259, С. 117073 - 117073

Опубликована: Май 27, 2024

Язык: Английский

Процитировано

2
Elucidating the structural basis for the enhanced antifungal activity of amide derivative against Candida albicans: a comprehensive computational investigation DOI

Eban L. Kechi,

Chioma B. Ubah, Musa Runde

и другие.

In Silico Pharmacology, Год журнала: 2024, Номер 12(1)

Опубликована: Май 30, 2024

Язык: Английский

Процитировано

2