Network pharmacology and molecular modelling study of
            <i>Enhydra fluctuans</i>
            for the prediction of the molecular mechanisms involved in the amelioration of nephrolithiasis

Chattaraj, Bornika; Khanal, Pukar; Nandi, Arijit; Das, Anwesha; Sharma, Amit; Mitra, Soumya; Dey, Yadu Nandan

doi:10.1080/07391102.2023.2189476

Cited by 5 publications

(1 citation statement)

References 45 publications

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“…VSGB was selected as the solvation model, and OPLS3 force field was selected for this calculation. [47][48][49][50] UPADHYAY ET AL.…”

Section: Binding Free Energy Calculation and Inducedfit Dockingmentioning

confidence: 99%

Indole clubbed 2,4‐thiazolidinedione linked 1,2,3‐triazole as a potent antimalarial and antibacterial agent against drug‐resistant strain and molecular modeling studies

Upadhyay,

Mokariya,

Patel

et al. 2024

Archiv der Pharmazie

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In the face of escalating challenges of microbial resistance strains, this study describes the design and synthesis of 5‐({1‐[(1H‐1,2,3‐triazol‐4‐yl)methyl]‐1H‐indol‐3‐yl}methylene)thiazolidine‐2,4‐dione derivatives, which have demonstrated significant antimicrobial properties. Compared with the minimum inhibitory concentrations (MIC) values of ciprofloxacin on the respective strains, compounds 5a, 5d, 5g, 5l, and 5m exhibited potent antibacterial activity with MIC values ranging from 16 to 25 µM. Almost all the synthesized compounds showed lower MIC compared to standards against vancomycin‐resistant enterococcus and methicillin‐resistant Staphylococcus aureus strains. Additionally, the majority of the synthesized compounds demonstrated remarkable antifungal activity, against Candida albicans and Aspergillus niger, as compared to nystatin, griseofulvin, and fluconazole. Furthermore, the majority of compounds exhibited notable inhibitory effects against the Plasmodium falciparum strain, having IC50 values ranging from 1.31 to 2.79 μM as compared to standard quinine (2.71 μM). Cytotoxicity evaluation of compounds 5a–q on SHSY‐5Y cells at up to 100 μg/mL showed no adverse effects. Comparison with control groups highlights their noncytotoxic characteristics. Molecular docking confirmed compound binding to target active sites, with stable protein–ligand complexes displaying drug‐like molecules. Molecular dynamics simulations revealed dynamic stability and interactions. Rigorous tests and molecular modeling unveil the effectiveness of the compounds against drug‐resistant microbes, providing hope for new antimicrobial compounds with potential safety.

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“…VSGB was selected as the solvation model, and OPLS3 force field was selected for this calculation. [47][48][49][50] UPADHYAY ET AL.…”

Section: Binding Free Energy Calculation and Inducedfit Dockingmentioning

confidence: 99%

Indole clubbed 2,4‐thiazolidinedione linked 1,2,3‐triazole as a potent antimalarial and antibacterial agent against drug‐resistant strain and molecular modeling studies

Upadhyay,

Mokariya,

Patel

et al. 2024

Archiv der Pharmazie

Self Cite

View full text Add to dashboard Cite

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Enhydra fluctuans Lour. aqueous extract inhibited the growth of calcium phosphate crystals: An in vitro study

Chattaraj¹,

Nandi²,

Das³

et al. 2023

Food Chemistry Advances

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Rosmarinic acid and its derivative’s duel as antitubercular agents: insights from computational prediction to functional response in vitro

Sarkar,

Khanal,

Rawat

et al. 2023

Journal of Biomolecular Structure and Dynamics

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Network pharmacology and molecular modelling study of Enhydra fluctuans for the prediction of the molecular mechanisms involved in the amelioration of nephrolithiasis

Cited by 5 publications

References 45 publications

Indole clubbed 2,4‐thiazolidinedione linked 1,2,3‐triazole as a potent antimalarial and antibacterial agent against drug‐resistant strain and molecular modeling studies

Indole clubbed 2,4‐thiazolidinedione linked 1,2,3‐triazole as a potent antimalarial and antibacterial agent against drug‐resistant strain and molecular modeling studies

Enhydra fluctuans Lour. aqueous extract inhibited the growth of calcium phosphate crystals: An in vitro study

Rosmarinic acid and its derivative’s duel as antitubercular agents: insights from computational prediction to functional response in vitro

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