Design, Synthesis, Molecular Docking and Biological Evaluation of Donepezil Analogues as Effective Anti-Alzheimer Agents DOI
Asma K. Alshamari, Mohamed Elsawalhy, Abdullah M. Alhajri

и другие.

Опубликована: Янв. 1, 2023

The cure from Alzheimer's disease is a challenging mission. Acetylcholinesterase enzyme (AChE) inhibitors, including donepezil, are considered the most important line for therapy. In current study, we aimed at designing and synthesizing new donepezil analogues through click chemistry approach. molecular structures of synthesized compounds were illustrated by spectroscopic elemental analysis FT-IR, 1H NMR, 13C NMR. These have been screened their inhibitory activity against acetyl cholinesterase (AChE). majority tested exhibited towards AChE. IC50 promising members was determined in vitro confirmed via docking. Interestingly, compound 12 displayed best profile with about = 30.71 μg/ml addition to its high docking score (-10.75 kcal/mol) good silico pharmacokinetic prediction. Therefore, could be multi-functional that can used further development novel drug Alzheimer disease.

Язык: Английский

1,2,3-Triazoles of 8-Hydroxyquinoline and HBT: Synthesis and Studies (DNA Binding, Antimicrobial, Molecular Docking, ADME, and DFT) DOI Creative Commons
Nidhi Nehra, Ram Kumar Tittal, Vikas D. Ghule

и другие.

ACS Omega, Год журнала: 2021, Номер 6(41), С. 27089 - 27100

Опубликована: Окт. 6, 2021

A new series of 1,2,3-triazole hybrids containing either 2- or 4-hydroxyphenyl benzothiazole (2- 4-HBT) and naphthalen-1-ol 8-hydroxyquinoline (8-HQ) was synthesized in high yields fully characterized. In vitro DNA binding studies with herring fish sperm (hs-DNA) showed that quinoline- 2-HBT-linked 1,2,3-triazoles shorter alkyl linkers such as 6a are better a affinity (3.90 × 105 L mol–1) hs-DNA compared to naphthol- 4-HBT-linked bound longer linkers. Molecular docking most active 6a–f energy (−8.7 kcal mol–1). Also, compound displayed considerable antibacterial activity superior antifungal reference ciprofloxacin fluconazole, respectively. The results the fungal enzyme lanosterol 14-α-demethylase for (−9.7 involving dominating H-bonds, electrostatic interaction, hydrophobic interaction. absorption, distribution, metabolism, excretion (ADME) parameter, Molinspiration bioactivity score, PreADMET properties revealed molecules possess desirable physicochemical drug-likeness may be considered orally potential drugs. electrophilicity index chemical hardness were also studied by density functional theory (DFT) using B3LYP/6-311G(d,p) level/basis set.

Язык: Английский

Процитировано

82
Synthesis, Structural Investigations, DNA/BSA Interactions, Molecular Docking Studies, and Anticancer Activity of a New 1,4-Disubstituted 1,2,3-Triazole Derivative DOI Creative Commons
Tolga Göktürk, Esin Sakallı Çetin, Tuncer Hökelek

и другие.

ACS Omega, Год журнала: 2023, Номер 8(35), С. 31839 - 31856

Опубликована: Авг. 25, 2023

We report herein a new 1,2,3-triazole derivative, namely, 4-((1-(3,4-dichlorophenyl)-1H-1,2,3-triazol-4-yl)methoxy)-2-hydroxybenzaldehyde, which was synthesized by copper(I)-catalyzed azide-alkyne cycloaddition (CuAAC). The structure of the compound analyzed using Fourier transform infrared spectroscopy (FTIR), 1H NMR, 13C UV-vis, and elemental analyses. Moreover, X-ray crystallography studies demonstrated that adapted monoclinic crystal system with P21/c space group. dominant interactions formed in packing were found to be hydrogen bonding van der Waals according Hirshfeld surface (HS) analysis. volume voids percentage free spaces unit cell calculated as 152.10 Å3 9.80%, respectively. evaluation energy frameworks showed stabilization dominated dispersion contributions. Both vitro silico investigations on DNA/bovine serum albumin (BSA) binding activity CT-DNA mediated via intercalation BSA both polar hydrophobic interactions. anticancer also tested 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) assay human lines including MDA-MB-231, LNCaP, Caco-2, HEK-293. exhibited more cytotoxic than cisplatin etoposide Caco-2 cancer an IC50 value 16.63 ± 0.27 μM after 48 h. Annexin V suggests induction death apoptosis. Compound 3 significantly increased loss mitochondrial membrane potential (MMP) levels cells, reactive oxygen species (ROS) proved could induce apoptosis ROS generation.

Язык: Английский

Процитировано

25
Fluorescent 7-azaindoleN-linked 1,2,3-triazole: synthesis and study of antimicrobial, molecular docking, ADME and DFT properties DOI

Kanika Sharma,

Ram Kumar Tittal, Kashmiri Lal

и другие.

New Journal of Chemistry, Год журнала: 2023, Номер 47(19), С. 9077 - 9086

Опубликована: Янв. 1, 2023

Two libraries of antimicrobial and fluorescent 7-azaindole N -linked benzyl/phenyl 1,2,3-triazole hybrids have been synthesized via Cu (II) catalyzed click reaction. Molecular docking, ADME, Molinspiration DFT studies were also carried out.

Язык: Английский

Процитировано

22
Near-Infrared Probes for Biothiols (Cysteine, Homocysteine, and Glutathione): A Comprehensive Review DOI Creative Commons

Rahul Kaushik,

Nidhi Nehra, Veronika Novakova

и другие.

ACS Omega, Год журнала: 2022, Номер 8(1), С. 98 - 126

Опубликована: Дек. 28, 2022

Biothiols (cysteine, homocysteine, and glutathione) are an important class of compounds with a free thiol group. These biothiols plays role in several metabolic processes living bodies when present optimum concentration. Researchers have developed probes for the detection quantification that can absorb UV, visible, near-infrared (NIR) regions electromagnetic spectrum. Among them, NIR organic attracted significant attention due to their application vivo vitro imaging. In this review, we summarized these biothiols, which could work region, discussed sensing mechanism potential applications. Along focusing on pros cons reported classified them according fluorophore used photophysical properties (emission, response time, limit detection).

Язык: Английский

Процитировано

31
Fluorescent molecular probe to detect and differentiate Fe3+from other metal ions DOI
Sachin Kumar, Srushti Gadiyaram, Ram Kumar Tittal

и другие.

Journal of Molecular Structure, Год журнала: 2023, Номер 1290, С. 135940 - 135940

Опубликована: Июнь 4, 2023

Язык: Английский

Процитировано

16
Synthesis, antifungal studies, molecular docking, ADME and DNA interaction studies of 4-hydroxyphenyl benzothiazole linked 1,2,3-triazoles DOI
Nidhi Nehra, Ram Kumar Tittal,

D. Ghule Vikas

и другие.

Journal of Molecular Structure, Год журнала: 2021, Номер 1245, С. 131013 - 131013

Опубликована: Июль 5, 2021

Язык: Английский

Процитировано

38
Recent progress in the Cu-catalyzed multicomponent synthesis of 1,4-disubstituted 1,2,3-triazoles DOI

Akash Anand,

Rajneesh Kumar,

Jyotirmoy Maity

и другие.

Synthetic Communications, Год журнала: 2023, Номер 53(5), С. 345 - 375

Опубликована: Фев. 3, 2023

1,2,3-Triazoles has emerged as one of the most important N-heterocyclic compounds with a broad range pharmacological applications. This class molecules can accommodate wide substituents or groups around core moiety that pave mode for synthesis various bioactive compounds. Copper(I)-catalyzed azide-alkyne cycloaddition reaction become leading click chemistry methodologies due to its high biocompatibility, reliability, and specificity. 1,4-Disubstituted 1,2,3-triazoles via multicomponent generated numerous biological interest in an efficient manner. review summarizes recent literature on regioselective 1,4-disubstituted copper-catalyzed reactions since 2018.

Язык: Английский

Процитировано

12
Ampyrone linked 1,2,3-triazole based chemosensor for selective detection of Fe(II and III) ions DOI
Bajrang Lal, Sachin Kumar,

Virendra Singh

и другие.

Inorganic Chemistry Communications, Год журнала: 2024, Номер unknown, С. 113692 - 113692

Опубликована: Дек. 1, 2024

Язык: Английский

Процитировано

4
Synthesis and anticancer activity of 3-(1-aryl-5-methyl-1H-1,2,3-triazol-4-yl)-1-phenyl-1H-pyrazole-4-carbaldehydes DOI
Bakr F. Abdel-Wahab, Benson M. Kariuki, Hanan A. Mohamed

и другие.

Journal of Molecular Structure, Год журнала: 2023, Номер 1294, С. 136528 - 136528

Опубликована: Авг. 29, 2023

Язык: Английский

Процитировано

9
Two step one‐pot synthesis of 7‐azaindole linked 1,2,3‐triazole hybrids: In‐vitro and in‐silico antimicrobial evaluation DOI Open Access

Kanika Sharma,

Bajrang Lal, Ram Kumar Tittal

и другие.

ChemMedChem, Год журнала: 2024, Номер unknown

Опубликована: Авг. 19, 2024

Abstract Herein, we report design, synthesis and characterization of a new library 7‐azaindole N ‐ethyl linked 1,2,3‐triazoles containing ethylene as spacer unit, evaluation all the synthesized compounds for their antimicrobial properties. Antibacterial potential was checked against two Gram positive ( B. subtilis S. aureus ) negative E. coli P. aeruginosa bacterial strains while antifungal assayed fungal C. albicans A. niger ). All tested showed satisfactory antibacterial potency in comparison to reference drug ciprofloxacin with MIC values ranging from 0.0108 0.0432 μmol/mL. Interestingly, except two, target better property compared fluconazole less than 0.0408 One exhibited two‐fold fluconazole. Furthermore, in‐silico ADMET DFT studies reported likeness behavior chemical reactivity parameters, respectively. The cytotoxicity results on substrate azide 3 most potent 5 d l were found be non‐toxic.

Язык: Английский

Процитировано

3