Deciphering the anthelmintic activity of benzimidazolium salts by experimental and in-silico studies

Ranjan, Prabodh; Athar, Mohd; Vijayakrishna, Kari; Meena, Lalit Kumar; Vasita, Rajesh; Jha, Prakash C.

doi:10.1016/j.molliq.2018.07.029

Cited by 8 publications

(3 citation statements)

References 87 publications

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“…Experimental generation and subsequent modeling of toxicity of 15 1-butylimidazolium ILs was performed using LUMO of the anion and the fractional polar surface area of the cation as descriptors (Ranjan et al, 2018b). Based on the results (Ranjan et al, 2018c) showing strong relationship between cytotoxicity and vermicidal activity of 1-methyl-3-alkylbenzimidazolium derivatives towards Pheretima posthuma and A549 cell lines and certain descriptors (LUMO of anions and c_FPSA of cations), the authors supposed that the presence of OH (as a counter anion) increases the polar surface area of the cationic head, which leads to higher toxicity (Ranjan et al, 2018c).…”

Section: Quantum-chemical Descriptors-based Modelsmentioning

confidence: 99%

A review of recent advances towards the development of QSAR models for toxicity assessment of ionic liquids

Abramenko

Кustov

Metelytsia

et al. 2020

Journal of Hazardous Materials

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Section: Quantum-chemical Descriptors-based Modelsmentioning

confidence: 99%

A review of recent advances towards the development of QSAR models for toxicity assessment of ionic liquids

Abramenko

Кustov

Metelytsia

et al. 2020

Journal of Hazardous Materials

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“…Diseases due to parasitic nematodes (also referred to as roundworms) have been associated with a wide variety of clinical complications in both animal and human perdurable and long-term morbidity. Helminthic infections (Tape worms, hook worms, round worms) are also acquainted as Neglected Tropical Diseases (NTDs) that mostly invaded in less developed countries owing to their faulty sanitation scheme and unavailability of cognitive knowledge (Ranjan et al 2018). Of those, infection in the gastrointestinal tract (GIT) and lungs are the most frequent and the most hazardous for humans and animals (Zajíčková et al 2020).…”

Section: Introductionmentioning

confidence: 99%

Anthelmintic Activity of Pineapple: In Silico Molecular docking and Molecular Dynamics Simulation

Paul,

Das,

Chowdhury

et al. 2024

Preprint

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Helminths are a major group of pathogens, responsible for a wide range of diseases in human and many other animals through their parasitic interaction with the host. At present a number of helminth species are posing serious threat due to their adroit evasion technique from the immune system and resistance to conventional anti-parasitic drugs. In order to find drug to cope with this challenge, a series of computational analysis was conducted on different compounds identified in Pineapple (Ananas comosus (L.) Merr.). SwissADME tool predicted the drug likeness of the selected compound based on the Lipinski’s rule of five. Out of 33 molecules, five compounds- syringaldehyde, p-hydroxybenzaldehyde, benzaldehyde, phenol and ethyl acetate showed promising binding affinity ranging from − 5.011 to -6.519 as depicted from docking score against tubulin-colchicine, potential receptor site for drug designing against helminths. MM-GBSA analysis showed that Syringaldehyde-1SA0 complex attained lower binding energy of -35.639 kcal/mol relative to ethylacetate, benzaldehyde, p-hydroxybenzaldehyd, and phenol complex. Molecular dynamics simulation results further confirmed the potential anti-helminthic activity of syringaldehyde. The receptor-ligand complex showed promising RMSD and RMSF value of 2.008Å and 1.324Å respectively with the major hydrophobic interactions remaining unchanged even after 10 ns simulation. Thus, in this study, syringaldehyde was found to be a potential inhibitor of the tubulin-cholchicine receptor to prevent the progression of helminthic infection in the host cell. Performance of further clinical experiment with this compound, can reveal its true potential as a novel anti-helminthic drug in near future.

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“…32,33 Benzimidazolium salts are the most widely used precursors for the synthesis of Ag(I)-NHC complexes, and have antimicrobial, antitumor, anti-inflammatory and anthelmintic properties. [34][35][36][37][38][39][40] A great number of Ag(I) and Au(I) complexes bearing mono-and bis-benzimidazole ligands with antimicrobial and anticancer potentials were reported. [41][42][43][44][45][46] In a recent study, we reported the synthesis of diisopropylamine-functionalized NHC-Pd(II) PEPPSI complexes, which demonstrated good inhibition effects against carbonic anhydrase I, II (hCAs I and II), and α-glycosidase enzymes.…”

Section: Introductionmentioning

confidence: 99%

Silver(I) Complexes Bearing Amine-Functionalized N-Heterocyclic Carbenes: Synthesis, Antimicrobial and Theoretical Studies

Yiğit¹,

Yığıt²,

Akdan³

et al. 2023

HETEROCYCLES

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In this study, a series of amine functionalized benzimidazolium salts and their silver(I) N-heterocyclic carbene complexes were synthesized and characterized by FT-IR, 1 H NMR and 13 C NMR spectroscopy and mass spectrometry. All the compounds were evaluated for their antibacterial and antifungal activities. They showed antibacterial activity with MIC values in the range of 12.5-50 µg/mL and antifungal activity with MIC values in the range of 290

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Deciphering the anthelmintic activity of benzimidazolium salts by experimental and in-silico studies

Cited by 8 publications

References 87 publications

A review of recent advances towards the development of QSAR models for toxicity assessment of ionic liquids

A review of recent advances towards the development of QSAR models for toxicity assessment of ionic liquids

Anthelmintic Activity of Pineapple: In Silico Molecular docking and Molecular Dynamics Simulation

Silver(I) Complexes Bearing Amine-Functionalized N-Heterocyclic Carbenes: Synthesis, Antimicrobial and Theoretical Studies

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