Elucidating the biological activities of thiadazole derivatives against Vibrio cholerae: Insights from DFT, spectroscopic studies, molecular docking and ADMET DOI Creative Commons
Moses M. Edim,

Bethel C. Ateb,

Friday O. Izachi

et al.

Research Square (Research Square), Journal Year: 2024, Volume and Issue: unknown

Published: May 23, 2024

Abstract Cholera has become one of the major global health challenges, especially in sub-Saharan Africa, where there is poor hygiene and sanitation, due to emergence a resistant strain causative agent cholera, need for new therapeutic agents. Thiadiazoles are organic compounds that have been reported various biological applications. This study comprehensively analysed structural, electronic, properties N1,N10-bis(5-(2-oxo-2H-chromen-3yl)-1,3,4-thiadiazol-2-yl)-decane-diamide, thiadiazole derivative (TDZD) as an against cholera via theoretical approaches. Computational analyses were conducted employing B3LYP/6-311 + 2d,2p level theory, which provided substantial insights. Vibrational assignments FT-IR spectroscopy confirmed excellent agreement between experimental values, confirming structural stability ligand. The electronic property analysis revealed slight variations electrophilicity index compound across solvents, with highest (5.790 eV) water lowest (5.753 gas phase. Additionally, high electronegativity values all following order (4.640 eV), DMSO (4.639 ethanol (4.637 (4.584 indicated ligand reactivity. Furthermore, molecular docking results distinctive interactions 1XTC 6EHB receptor proteins. A higher binding score was observed 1XTC, -7.6 kcal/mol, than 6EHB, -7.1 kcal/mol. drug amoxicillin (AMOX) showed comparable -7.8 kcal/mol − 7.4 6EHB. obtained suggest potential TDZD anti-cholera can be foundation further studies.

Language: Английский

Computational investigation of amide derivative as potential anti-carbapenem-resistant Pseudomonas aeruginosa DOI
Sopuruchukwu E. Ogbodo,

Osarob U. Edeghor,

Chioma U. Benson

et al.

Journal of the Indian Chemical Society, Journal Year: 2024, Volume and Issue: 101(8), P. 101184 - 101184

Published: May 28, 2024

Language: Английский

Citations

4
A Review of In Silico and In Vitro Approaches in the Fight Against Carbapenem‐Resistant Enterobacterales DOI Creative Commons

Muhammad Absar,

Abdul Rahman Zaidah, Amer Mahmood

et al.

Journal of Clinical Laboratory Analysis, Journal Year: 2025, Volume and Issue: unknown

Published: April 9, 2025

ABSTRACT Objectives The rise in carbapenem‐resistant Enterobacterales (CRE) has reinforced the global quest for developing effective therapeutics. Traditional drug discovery approaches have been inadequate overcoming this challenge due to their resource and time constraints. Methods English literature was searched by structured queries related our review between January 1, 2020, December 31, 2024. Results key resistance mechanisms CRE, such as enzymatic hydrolysis, decreased permeability, efflux pump overexpression, examined review. Computational technologies become pivotal discovering novel antimicrobial agents with improved accuracy efficiency. Besides this, highlights advances structure‐ ligand‐based identifying potential drugs against CRE. Recent studies demonstrating use of silico techniques develop targeted CRE also explored. Moreover, underscores significance integrating both vitro counter Enterobacterales, supported latest studies. However, these promising computational a few major drawbacks, lack standardized parameterization, potentially false positives, complexity clinical translations. regulatory barriers restrict progress new antimicrobials market approval. Conclusion inhibitor is gaining popularity, it can be expedited refining them reliable validation. innovative hybrid need hour tackle mitigate threat resistance.

Language: Английский

Citations

0
Surface tailoring of Graphene via silicon co-doping with Group 15 Elements for the Detection of Ochratoxin (OTX): An Insilco Investigation DOI
Michael O. Odey, Alpha O. Gulack,

Blessing Imojara

et al.

Materials Today Communications, Journal Year: 2024, Volume and Issue: 40, P. 109713 - 109713

Published: June 28, 2024

Language: Английский

Citations

2
Evaluation of Bioactive Compounds in Tetrapleura tetraptera (Uyayak) and Its Activity Against Dihydropteroate Synthase (1AJ2) of E. coli: In-Sight from ADMET Profiling and Molecular Docking DOI Creative Commons
Glory Philemon Bebia, Uwem Okon Edet, Aniekan-Augusta Okon Eyo

et al.

Natural Product Communications, Journal Year: 2024, Volume and Issue: 19(10)

Published: Oct. 1, 2024

Background: The prevalence of multi-drug-resistant E. coli isolates is on the increase around world. This study was designed to evaluate antimicrobial activity Tetrapleura tetraptera (Uyayak) fruit bioactive compounds against using an in silico approach. Methods: Gas chromatography coupled mass spectrophotometry (GC-MS) used identify our sample T. tetraptera. resulting from GC-MS were converted into canonical strings and for target absorption, distribution, metabolism, excretion, toxicity (ADMET) properties predictions pkCSM SWISSADME tools, respectively. Bioactive that met Lipinski's rule five (ROF) docked dihydropteroate synthase AutoDock Vina tool, interactions visualized 2-D Biovia Discovery Studio 21. Results: analysis returned a total twenty-eight (28) compounds, out which 13 did not violate ROF. ADMET screened showed better absorption (intestinal water solubility) (AMES hepatoxicity) profiles than trimethoprim, control drug. Molecular docking gave scores ranged −4.0 −5.3 kcal/mol while trimethoprim −6.5 kcal/mol. Target prediction all are capable reaching various targets, with nuclear receptor being most abundant target. Conclusion: fruits examined favorable pharmacokinetics, suggesting need further studies validate their potential as antimetabolites.

Language: Английский

Citations

1
Investigating the antibacterial potency of Schiff base derivatives as potential agents for urinary tract infection: DFT, solvation, molecular docking and pharmacokinetic studies DOI
Obinna C. Godfrey,

Godwin D. Edo,

Magnus C. Nwoko

et al.

Zeitschrift für Physikalische Chemie, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 14, 2024

Abstract Owing to the growing prevalence of uropathogenic Escherichia coli (UPEC) strains that are more recently resistant last-line antibiotic treatments, such as carbapenems and colistin drugs, urinary tract infections (UTIs) a prime example resistance crisis emphasize need for new approaches treat prevent bacterial infections. The antibacterial effect 4-((5-bromo-2-hydroxybenzlidene) amino)-1,5-dimethyl1-2-phenyl-1,2-dihydro-3H-pyrazol-3-one (BDP), Schiff base derivative, was tested against UPEC, bacterium responsible This compound optimized in five phases at ωB97XD/6–311++G(2d,2p) level theory; therefore, density functional theory studies, spectroscopic analysis, molecular docking pharmacokinetic prediction were employed. stability BDP predicted via geometric structural natural bond orbital (NBO) theory, quantum chemical descriptors, spectral studies FT-IR UV‒vis studies. ab initio calculation NBO revealed greater despite solvation effects DMSO, methanol, ethanol, water. claim supported by frontier prediction, where energy gaps 6.60 eV, 7.45 7.43 7.44 eV present gas phase, water, ethanol respectively. results efficacy BDP. 5C5Z + 5VQ5+BDP interactions produced −4.5 −5.4 kcal/mol binding affinities displayed stronger interaction with 5VQ5 than had better activities FOS. Overall, result has shown is potential therapeutic candidate treatment UPEC caused UTIs mitigate challenges associated infections, hence, should be considered promising UTI treatment.

Language: Английский

Citations

1
Exploration of the antiviral efficacy of thiophene derivatives targeting human papillomavirus (HPV) and prevention of cancer: A comprehensive computational approach DOI Creative Commons
Michael O. Odey, Alpha O. Gulack,

Rose O. Ogar

et al.

Research Square (Research Square), Journal Year: 2024, Volume and Issue: unknown

Published: April 16, 2024

Abstract Owing to the public health concern of human papillomavirus infection, which is capable progressing into cancer among population today, desperation mitigate cause this infection needed; hence, in research, we unveiled antiviral effects four thiophene derivatives, 2B, 2C, 2D and 2E, against (HPV) via computational DFT molecular docking approaches along with ADMET prediction. Interestingly, compounds showed great stability according conformational assessment, spectroscopic studies (FT-IR UV‒Vis), NBO studies, quantum descriptor analysis. These mostly exhibit LP→ LP, σ*→ σ*, σ transitions, as 2B shows a dominant π*→ π* orbital transition. Their reactivity was observed different studies; for example, HOMO-LUMO DOS results highlighted most reactive, others. The energy gaps were 3.758 eV, 3.750 3.743 3.724 eV 2D, respectively. During process, displayed high binding affinity number amino acids after interacting 1R8H 4GIZ proteins HPV, especially when they interacted protein, 2E-4GIZ complex robust -6.4 kcal/mol. Hence, these show potential HPV are promising candidates novel therapies.

Language: Английский

Citations

0
Elucidating the biological activities of thiadazole derivatives against Vibrio cholerae: Insights from DFT, spectroscopic studies, molecular docking and ADMET DOI Creative Commons
Moses M. Edim,

Bethel C. Ateb,

Friday O. Izachi

et al.

Research Square (Research Square), Journal Year: 2024, Volume and Issue: unknown

Published: May 23, 2024

Abstract Cholera has become one of the major global health challenges, especially in sub-Saharan Africa, where there is poor hygiene and sanitation, due to emergence a resistant strain causative agent cholera, need for new therapeutic agents. Thiadiazoles are organic compounds that have been reported various biological applications. This study comprehensively analysed structural, electronic, properties N1,N10-bis(5-(2-oxo-2H-chromen-3yl)-1,3,4-thiadiazol-2-yl)-decane-diamide, thiadiazole derivative (TDZD) as an against cholera via theoretical approaches. Computational analyses were conducted employing B3LYP/6-311 + 2d,2p level theory, which provided substantial insights. Vibrational assignments FT-IR spectroscopy confirmed excellent agreement between experimental values, confirming structural stability ligand. The electronic property analysis revealed slight variations electrophilicity index compound across solvents, with highest (5.790 eV) water lowest (5.753 gas phase. Additionally, high electronegativity values all following order (4.640 eV), DMSO (4.639 ethanol (4.637 (4.584 indicated ligand reactivity. Furthermore, molecular docking results distinctive interactions 1XTC 6EHB receptor proteins. A higher binding score was observed 1XTC, -7.6 kcal/mol, than 6EHB, -7.1 kcal/mol. drug amoxicillin (AMOX) showed comparable -7.8 kcal/mol − 7.4 6EHB. obtained suggest potential TDZD anti-cholera can be foundation further studies.

Language: Английский

Citations

0