Synthesis, antimicrobial screening, and docking study of new 2‐(2‐ethylpyridin‐4‐yl)‐<scp>4‐methyl‐<i>N</i></scp>‐phenylthiazole‐5‐carboxamide derivatives

Kasare, Sanghratna L.; Gund, Pornima N.; Sathe, Bhaskar R.; Patil, Pravin; Rehman, Naziya N. M. A.; Dixit, Prashant P.; Choudhari, Prafulla B.; Haval, Kishan P.

doi:10.1002/jccs.202000174

Cited by 3 publications

(1 citation statement)

References 44 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…These compounds were found to be one of the most potent AChEIs, and they have good drug-like profiling. [8,61] The compounds of the databases ChEMBL were filtered based on Lipinski's golden triangle rules [62][63][64] and central nervous system multiparameter optimization (CNS MPO) score. [65] However, 19 compounds with good bioavailability, absorption, distribution, metabolism and excretion (ADME) attributes, and the ability to penetrate the BBB were identified.…”

Section: Ligand-based Virtual Screening For Acheismentioning

confidence: 99%

Artificial neural network‐based quantitative structure–activity relationships model and molecular docking for virtual screening of novel potent acetylcholinesterase inhibitors

Zerroug

Belaidi

Chtita

2021

J Chinese Chemical Soc

View full text Add to dashboard Cite

The deficit in cholinergic neurotransmission is the main incentives for the development of new therapeutic drugs for the treatment of Alzheimer's disease (AD). In this study, we employed cheminformatics tools to explore new molecules that can serve as effective therapeutic agents against AD. Artificial neural networks (ANNs) were applied in a quantitative structure anti‐acetylcholinesterase (AChE)‐activity relationship study on a series of AChE inhibitors (AChEIs). The best computational neural network had an [5‐10‐12‐1] architecture, with a low value of mean squared error (MSE = 0.06) and a high value of R2 (0.96). All validations showed that the ANN model can be used quite satisfactorily for the screening of a new series of molecules having anti‐AChE activity. The virtual screening based on the molecular similarity method and applicability domain of ANN‐quantitative structure–activity relationships allowed the discovery of novel anti‐AChE candidates with improved activity. Docking simulation carried out on these novel AChEIs has identified eight best hits with a higher binding affinity toward their target (4EY7). These eight stable complexes were in good agreement with the biological activity and they have an inhibition profile at a similar rate as the reference drug donepezil. The results showed that these compounds were strongly bound up with the AChE enzyme active site with the optimal conformations.

show abstract

Section: Ligand-based Virtual Screening For Acheismentioning

confidence: 99%

Artificial neural network‐based quantitative structure–activity relationships model and molecular docking for virtual screening of novel potent acetylcholinesterase inhibitors

Zerroug

Belaidi

Chtita

2021

J Chinese Chemical Soc

View full text Add to dashboard Cite

show abstract

A versatile precursor for one‐pot synthesis of novel azo‐thiazole and thiazole scaffolds as prospective antimicrobial and antioxidant agents

Alamshany,

Tashkandi,

Othman

2024

J Chinese Chemical Soc

View full text Add to dashboard Cite

In this study, we present a simple method for preparing a new series of thiazoles with excellent isolated yields. To synthesize the target thiazole scaffolds, a straightforward one‐pot procedure was developed including an amine‐mediated reaction of isoxazolethiazolidin‐4‐one derivative, thiosemicarbazide, and appropriate hydrazonyl chlorides. The reaction conditions for this one‐pot protocol were optimized by experimenting with different solvents and amines. The best results were achieved by conducting the reaction in dioxane with triethylamine at 100°C for 5 h. The structures of the desired products were proved by different elemental analyses and spectral data. Additionally, the antimicrobial efficacy of all target derivatives was assessed against various types of microorganisms. The results observed indicated that the antimicrobial activity of the thiosemicarbazone derivative 2 was the strongest activity among the new series, with MIC values ranging from 0.03 ± 0.01 to 0.98 ± 0.15 μg/mL. Moreover, antioxidant evaluations were conducted on all the desired targets, using ascorbic acid as a reference drug. Significantly, derivatives 2 and 10 demonstrated the most promising antioxidant inhibitory effects. Additionally, further toxicity studies were performed on the most active novel compounds, revealing their best drug‐like properties and varying toxicity risks in humans.

show abstract

Exploring α, β-unsaturated carbonyl compounds against bacterial efflux pumps via computational approach

Dey,

Rathod,

Gumphalwad

et al. 2023

Journal of Biomolecular Structure and Dynamics

View full text Add to dashboard Cite

Synthesis, antimicrobial screening, and docking study of new 2‐(2‐ethylpyridin‐4‐yl)‐4‐methyl‐N‐phenylthiazole‐5‐carboxamide derivatives

Cited by 3 publications

References 44 publications

Artificial neural network‐based quantitative structure–activity relationships model and molecular docking for virtual screening of novel potent acetylcholinesterase inhibitors

Artificial neural network‐based quantitative structure–activity relationships model and molecular docking for virtual screening of novel potent acetylcholinesterase inhibitors

A versatile precursor for one‐pot synthesis of novel azo‐thiazole and thiazole scaffolds as prospective antimicrobial and antioxidant agents

Exploring α, β-unsaturated carbonyl compounds against bacterial efflux pumps via computational approach

Contact Info

Product

Resources

About