Molecular modelling, DFT, molecular dynamics simulations, synthesis and antimicrobial potential studies of heterocyclic nucleoside mimetics

Chaurasia, Himani; Singh, Vishal; Mishra, Richa; Kant, Piyush; Choure, Kamlesh; Pandey, Archana

doi:10.1016/j.molstruc.2022.134071

Cited by 5 publications

(2 citation statements)

References 60 publications

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“…This means the compound would have higher stability inside the binding region in biological conditions. [19] Compound 3 a had the lowest energy gap. As a lower energy gap is associated with higher binding potential and thus biological activity, the DFT study results supported the highest binding potential of 3 a to the enzyme in the docking studies.…”

Section: Dft Studiesmentioning

confidence: 98%

“…[10] Since the initial efforts to figure out the biological activity of the benzimidazoles (by Woolley's investigations in 1944), [11] further explorations have been focused on the utility of benzimidazole-containing products as antifungal, anticancer, antibacterial, antidiabetic, antiproliferative, anthelmintic, antiviral, antitumor and antiox-idant agents. [12][13][14][15][16][17][18][19][20] In this trend, versatile benzimidazole derivatives have attracted growing interest in recent decades and thus, some momentous benzimidazole-bearing drugs such as carbendazim, omeprazole, bendamustine, albendazole, and mebendazole, have markedly affected the development of modern strategies to combat various diseases. [21][22][23][24][25] Furthermore, the pharmacological capability of benzimidazole derivatives to serve as inhibitor agents of multitudinous enzymes sheds new light on our knowledge about treating numerous incurable diseases, and peculiarly different classes of cancers.…”

Section: Introductionmentioning

confidence: 99%

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Synthesis, Cytotoxic Activity, Docking and MD Simulation of N,N‐Disubstituted New Benzimidazolium Salts

Mavvaji,

Muhammed,

Akkoc

2023

ChemistrySelect

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Novel N,N‐disubstituted benzimidazolium salts were efficaciously synthesized in moderate to high yields and identified via 1H NMR and 13C NMR analyses. These compounds were tested on human liver cancer, prostate cancer, and normal embryonic kidney cell lines for 72 h. The results demonstrated that these compounds had antiproliferative activity. In particular, it was found that one of the compounds, 1‐(3‐chlorobenzyl)‐3‐(3‐methylbenzyl)‐1H‐benzo[d]imidazol‐3‐ium chloride, showed very high activity against liver cancer cell line and the IC50 value of this compound was almost twice as low as the IC50 value of cisplatin. The anticancer activity potential of the compounds was explored through computational methods to support the experimental study results. The binding potential of the compounds to human sulfotransferase 1A1 (SULT1A1) was investigated through molecular docking and molecular dynamics simulation. Their electrochemical properties were computed via density functional theory. The molecular docking study exhibited that 1‐(3‐methylbenzyl)‐3‐(4‐nitrobenzyl)‐1H‐benzo[d]imidazol‐3‐ium chloride had the highest potential to bind to SULT1A1. The molecular dynamics study showed that the synthesized compounds formed a stable complex. Furthermore, the density functional theory study exhibited that 1‐(3‐chlorobenzyl)‐3‐(4‐fluorobenzyl)‐1H‐benzo[d]imidazol‐3‐ium chloride might have the highest chemical stability.

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Section: Dft Studiesmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

Synthesis, Cytotoxic Activity, Docking and MD Simulation of N,N‐Disubstituted New Benzimidazolium Salts

Mavvaji,

Muhammed,

Akkoc

2023

ChemistrySelect

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A H₂S‐Evolving Alternately‐Catalytic Enzyme Bio‐Heterojunction with Antibacterial and Macrophage‐Reprogramming Activity for All‐Stage Infectious Wound Regeneration

He,

Wang,

Xiang

et al. 2024

Advanced Materials

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The disorder of the macrophage phenotype and the hostile by‐product of lactate evoked by pathogenic infection in hypoxic deep wound inevitably lead to the stagnant skin regeneration. In this study, hydrogen sulfide (H2S)‐evolving alternately catalytic bio‐heterojunction enzyme (AC‐BioHJzyme) consisting of CuFe2S3 and lactate oxidase (LOD) named as CuFe2S3@LOD is developed. AC‐BioHJzyme exhibits circular enzyme‐mimetic antibacterial (EMA) activity and macrophage re‐rousing capability, which can be activated by near‐infrared‐II (NIR‐II) light. In this system, LOD exhausts lactate derived from bacterial anaerobic respiration and generated hydrogen peroxide (H2O2), which provides an abundant stock for the peroxidase‐mimetic activity to convert the produced H2O2 into germicidal •OH. The GPx‐mimetic activity endows AC‐BioHJzyme with a glutathione consumption property to block the antioxidant systems in bacterial metabolism, while the O2 provided by the CAT‐mimetic activity can generate 1O2 under the NIR‐II irradiation. Synchronously, the H2S gas liberated from CuFe2S3@LOD under the infectious micromilieu allows the reduction of Fe(III)/Cu(II) to Fe(II)/Cu(І), resulting in sustained circular EMA activity. In vitro and in vivo assays indicate that the CuFe2S3@LOD AC‐BioHJzyme significantly facilitates the infectious cutaneous regeneration by killing bacteria, facilitating epithelialization/collagen deposition, promoting angiogenesis, and reprogramming macrophages. This study provides a countermeasure for deep infectious wound healing via circular enzyme‐mimetic antibiosis and macrophage re‐rousing.

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Design, Synthesis, DFT, docking Studies, and antimicrobial evaluation of novel benzimidazole containing sulphonamide derivatives

Singh,

Mishra

et al. 2024

Bioorganic Chemistry

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Molecular modelling, DFT, molecular dynamics simulations, synthesis and antimicrobial potential studies of heterocyclic nucleoside mimetics

Cited by 5 publications

References 60 publications

Synthesis, Cytotoxic Activity, Docking and MD Simulation of N,N‐Disubstituted New Benzimidazolium Salts

Synthesis, Cytotoxic Activity, Docking and MD Simulation of N,N‐Disubstituted New Benzimidazolium Salts

A H₂S‐Evolving Alternately‐Catalytic Enzyme Bio‐Heterojunction with Antibacterial and Macrophage‐Reprogramming Activity for All‐Stage Infectious Wound Regeneration

Design, Synthesis, DFT, docking Studies, and antimicrobial evaluation of novel benzimidazole containing sulphonamide derivatives

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