In silico molecular docking of niloticin with acetylcholinesterase 1 (AChE1) of Aedes aegypti L. (Diptera: Culicidae): a promising molecular target

Reegan, Appadurai Daniel; Stalin, Antony; Paulraj, Michael Gabriel; Balakrishna, K.; Ignacimuthu, S.; Al-Dhabi, Naïf Abdullah

doi:10.1007/s00044-016-1579-x

Cited by 24 publications

(11 citation statements)

References 43 publications

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“…Only 28 components were tested on insect AChE and 23 of them inhibited the enzyme. The most efficacious of them were: α-pinene and β-pinene, β-phellandrene, carvacrol, limonene, menthol, menthone, 1,8-cineole, cis -ocimene, niloticin [ 41 , 47 , 48 , 49 , 50 , 51 , 52 , 53 , 54 ]. Most of the EO components displayed anti-AChE activity in mM concentration.…”

Section: Essential Oils—inhibitors Of Acetylcholinesterasementioning

confidence: 99%

“…The substance with higher spatial size exhibited higher activity. Reegan et al [ 53 ] performed a molecular docking of niloticin (large spatial size terpenoid) to the AChE of Aedes aegypti . They showed a high binding affinity of niloticin to the AChE and determined the binding residues as THR’58 and HIS’62.…”

Section: Essential Oils—inhibitors Of Acetylcholinesterasementioning

confidence: 99%

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Molecular Targets for Components of Essential Oils in the Insect Nervous System—A Review

et al. 2017

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Essential oils (EOs) are lipophilic secondary metabolites obtained from plants; terpenoids represent the main components of them. A lot of studies showed neurotoxic actions of EOs. In insects, they cause paralysis followed by death. This feature let us consider components of EOs as potential bioinsecticides. The inhibition of acetylcholinesterase (AChE) is the one of the most investigated mechanisms of action in EOs. However, EOs are rather weak inhibitors of AChE. Another proposed mechanism of EO action is a positive allosteric modulation of GABA receptors (GABArs). There are several papers that prove the potentiation of GABA effect on mammalian receptors induced by EOs. In contrast, there is lack of any data concerning the binding of EO components in insects GABArs. In insects, EOs act also via the octopaminergic system. Available data show that EOs can increase the level of both cAMP and calcium in nervous cells. Moreover, some EO components compete with octopamine in binding to its receptor. Electrophysiological experiments performed on Periplaneta americana have shown similarity in the action of EO components and octopamine. This suggests that EOs can modify neuron activity by octopamine receptors. A multitude of potential targets in the insect nervous system makes EO components interesting candidates for bio-insecticides.

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Section: Essential Oils—inhibitors Of Acetylcholinesterasementioning

confidence: 99%

Section: Essential Oils—inhibitors Of Acetylcholinesterasementioning

confidence: 99%

Molecular Targets for Components of Essential Oils in the Insect Nervous System—A Review

et al. 2017

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“…Pemanfaatan bioinformatika dalam ilmu terapan dibidang pertanian juga menyasar desain produk aplikatif untuk mengatasi infeksi virus mosaik tembakau, pengendalian hama terhadap nyamuk Aedes aegepty, hama laba-laba, serangga phytophagous, serta perlindungan tanaman transgenik (Lawrence & Koundal, 2002;Gatehouse, 2011;Santamaría et al, 2012;Prabahar et al, 2015;Reegan et al, 2016).…”

Section: Bioinformatika Dalam Bidang Pertanianunclassified

Pemanfaatan bioinformatika dalam bidang pertanian dan kesehatan (The utilization of bioinformatics in the field of agriculture and health)

Parikesit

Anurogo

Putranto

2017

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“…Niloticin (Figure 1A) is one of the active compounds found in Cortex phellodendri. Niloticin is a compound with good drug potential, high Oral Bioavailability (OB), and Drug-Likeness (DL) [15]. Studies only reported on the antioxidant [16], antirespiratory syncytial virus [17], and anti-dengue [15] activities of Thus, the aim of the present study was to assess the drug potential of niloticin and to study the MD-2-targeting mechanism of its antiinflammatory activity.…”

Section: Introductionmentioning

confidence: 99%

“…Niloticin is a compound with good drug potential, high Oral Bioavailability (OB), and Drug-Likeness (DL) [15]. Studies only reported on the antioxidant [16], antirespiratory syncytial virus [17], and anti-dengue [15] activities of Thus, the aim of the present study was to assess the drug potential of niloticin and to study the MD-2-targeting mechanism of its antiinflammatory activity. The results of the present study could lay the foundation for the development of niloticin as a new drug against SIRS.…”

Section: Introductionmentioning

confidence: 99%

Study on Anti-Inflammatory Activity of Niloticin by Targeting MD-2 Based on Computer-Aided Drug Design and Biolayer Interferometry

Chen¹,

Y²,

Zhang³

2021

annhematoloncol

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Niloticin is an active compound from Cortex phellodendri, but its antiinflammatory activity has not yet been explored. The aim of the present study was to assess the drug potential of niloticin and to study the MD-2-targeting mechanism of its anti-inflammatory activity. Niloticin’s drug potential was analyzed using the Traditional Chinese Medicine Systems Pharmacology Database. Molecular docking and biolayer interferometry technology were used to explore the anti-inflammatory mechanism of niloticin by targeting myeloid differentiation protein 2 (MD-2), which mediates a series of Toll-Like Receptor (TLR) 4-dependent inflammatory responses. The cytokines involved in the LPSTLR4/ MD-2-NF-κB pathway were evaluated by ELISA, RT-PCR, and western blot. The results showed that niloticin has drug potential and could bind to MD- 2. Niloticin had no impact on cell viability. Niloticin could significantly decrease the levels of NO, IL-6, TNF-a, and IL-1β (P<0.01) induced by LPS. IL-1β, IL-6, iNOS, TNF-a, and COX-2 mRNA expression levels were decreased by niloticin (all P<0.01). Compared with the control group, TLR4, p65, MyD88, p-p65, and iNOS expression levels induced by LPS were suppressed by niloticin (all P<0.01). In conclusion, niloticin is a potential MD-2 antagonist. It might interact with MD-2 to play an anti-inflammatory role by suppressing the activation of the LPS-TLR4/MD-2-NF-κB signaling pathway.

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In silico molecular docking of niloticin with acetylcholinesterase 1 (AChE1) of Aedes aegypti L. (Diptera: Culicidae): a promising molecular target

Cited by 24 publications

References 43 publications

Molecular Targets for Components of Essential Oils in the Insect Nervous System—A Review

Molecular Targets for Components of Essential Oils in the Insect Nervous System—A Review

Pemanfaatan bioinformatika dalam bidang pertanian dan kesehatan (The utilization of bioinformatics in the field of agriculture and health)

Study on Anti-Inflammatory Activity of Niloticin by Targeting MD-2 Based on Computer-Aided Drug Design and Biolayer Interferometry

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