An Insight into the Precise Molecular Interaction and Inhibitory Potential of Amentoflavone and Its Substituted Derivatives on Human α-amylase

Ogunwa, Tomisin Happy; Ayenitaju, Folasade Catherine

doi:10.9734/acri/2017/35759

Cited by 8 publications

(4 citation statements)

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“…Diverse research findings suggest that it is effectively acting toward different types of viruses among them dengue [ 18 ], human immunodeficiency virus (HIV) [ 28 ], Coxsackievirus B-3 (CVB-3) [ 29 ], herpes simplex virus-1 (HSV-1), respiratory syncytial virus (RSV) [ 30 ], and acyclovir (ACV)-resistant strains (e.g., HSV-1/106, HSV-1/153, and HSV-1/Blue) [ 31 ]. Moreover, it has many derivatives (10) for example isoginkgetin ( D1 ), putraflavone ( D2 ), 4′′′′′′-methylamentoflavone ( D3 ), bilobetin ( D4 ), ginkgetin ( D5 ), sotetsuflavone ( D6 ), sequoiaflavone ( D7 ), heveaflavone ( D8 ), kayaflavone ( D9 ), and sciadopitysin ( D10 ) [ 32 ] (Fig. 2 ; Table 1 ).…”

Section: Introductionmentioning

confidence: 99%

Amentoflavone derivatives significantly act towards the main protease (3CLPRO/MPRO) of SARS-CoV-2: in silico admet profiling, molecular docking, molecular dynamics simulation, network pharmacology

Dey

Hossain

Biswas³

et al. 2022

Mol Divers

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SARS-CoV-2 is the foremost culprit of the novel coronavirus disease 2019 (nCoV-19 and/or simply COVID-19) and poses a threat to the continued life of humans on the planet and create pandemic issue globally. The 3-chymotrypsin-like protease (M PRO or 3CL PRO ) is the crucial protease enzyme of SARS-CoV-2, which directly involves the processing and release of translated non-structural proteins (nsps), and therefore involves the development of virus pathogenesis along with outbreak the forecasting of COVID-19 symptoms. Moreover, SARS-CoV-2 infections can be inhibited by plant-derived chemicals like amentoflavone derivatives, which could be used to develop an anti-COVID-19 drug. Our research study is designed to conduct an in silico analysis on derivatives of amentoflavone (isoginkgetin, putraflavone, 4′′′′′′-methylamentoflavone, bilobetin, ginkgetin, sotetsuflavone, sequoiaflavone, heveaflavone, kayaflavone, and sciadopitysin) for targeting the non-structural protein of SARS-CoV-2, and subsequently further validate to confirm their antiviral ability. To conduct all the in silico experiments with the derivatives of amentoflavone against the M PRO protein, both computerized tools and online servers were applied; notably the software used is UCSF Chimera (version 1.14), PyRx, PyMoL, BIOVIA Discovery Studio tool (version 4.5), YASARA (dynamics simulator), and Cytoscape. Besides, as part of the online tools, the SwissDME and pKCSM were employed. The research study was proposed to implement molecular docking investigations utilizing compounds that were found to be effective against the viral primary protease (M PRO ). M PRO protein interacted strongly with 10 amentoflavone derivatives. Every time, amentoflavone compounds outperformed the FDA-approved antiviral medicine that is currently underused in COVID-19 in terms of binding affinity (− 8.9, − 9.4, − 9.7, − 9.1, − 9.3, − 9.0, − 9.7, − 9.3, − 8.8, and − 9.0 kcal/mol, respectively). The best-selected derivatives of amentoflavone also possessed potential results in 100 ns molecular dynamic simulation (MDS) validation. It is conceivable that based on our in silico research these selected amentoflavone derivatives more precisely 4′′′′′′-methylamentoflavone, ginkgetin, and sequoiaflavone have potential for serving as promising lead drugs against SARS-CoV-2 infection. In consequence, it is recommended that additional in vitro as well as in vivo research studies have to be conducted to support the conclusions of this current research study. Graphical abstract

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Section: Introductionmentioning

confidence: 99%

Amentoflavone derivatives significantly act towards the main protease (3CLPRO/MPRO) of SARS-CoV-2: in silico admet profiling, molecular docking, molecular dynamics simulation, network pharmacology

Dey

Hossain

Biswas³

et al. 2022

Mol Divers

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show abstract

“…PTP1B was found in the complex with "inhibitor 3", a potent allosteric inhibitor of PTP1B while a-glucosidase was co-crystallized with acarbose. Crystallographic water molecules which were found with structures were then deleted prior molecular docking procedure [37]. The putative binding sites of the proteins were identified with reference to the co-crystallized ligands.…”

Section: Virtual Preparation Of Target Proteinsmentioning

confidence: 99%

“…Molecular docking validation was carried out as previously described [37]. Briefly, the ligand found at the binding site of the experimentally determined protein crystal was deleted.…”

Section: Validation Of Molecular Docking Protocolmentioning

confidence: 99%

In Silico Analysis of Interaction between Seaweed-Derived Bioactive Compounds and Selected Diabetes-Related Targets

Ogunwa

Adeyelu

Fasimoye

et al. 2018

BMCRM

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Seaweeds are known for their beneficial health effects in the management of diabetes mellitus (DM). Numerous bioactive metabolites of diverse chemical structures have been found in the marine algae with attributed potent pharmacological effects. The current study was carried out to gain insights into the precise interaction and the inhibitory mechanism of bioactive components, obtained from seaweed, against protein tyrosine phosphatase 1B (PTP1B), the enzyme with a crucial role in insulin insensitivity, and α-glucosidase, which performs the key function in postprandial carbohydrate hydrolysis. Inhibitors of these proteins might be suitable for the management of DM type 2. Molecular docking experiments have shown that the antidiabetic compounds preferably bind to the allosteric site of PTP1B, sandwiched between α3, α6 and α7 helices, with a lesser ΔG value in comparison to the active site. Interacting orientation of eckol, dieckol, 7-phloroeckol, and phlorofucofuroeckol-A was comparable to that of the reference compound. In contrast, the compounds interacted with a-glucosidase at the active site with appreciable affinity. Phlorofucofuroeckol-A, dieckol, and eckol demonstrated high inhibitory potential against the protein as compared to acarbose possibly due to the relatively large molecular size and the presence of numerous OH groups, and additional hydrophobic and π-π interactions that are missing in the acarbose-α-glucosidase complex. The estimated affinity of the compounds showed good correlations with experimental results for both enzymes. The described interaction patterns are essential for understanding the mechanisms responsible for the antidiabetic effects of marine algae.

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“…Dimethylamentoflavone, 7 -O-Methylamentoflavone, 7-O-methylamentoflavone, Heveaflavone, kayaflavone, and Sciadopitysin (Fig.1)[25]. According to a study, amentoflavonehave shown inhibitory potential (IC50:8.3 M) against SARS-CoV[26], probably due to inhibition of 3CLPRO …”

mentioning

confidence: 95%

Amentoflavone derivatives against SARS-CoV-2 main protease (MPRO): An in silico study

Hossain

Mahmud

Khalipha

et al. 2023

MGC

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Globally, novel coronavirus (nCoV19) outbreak is a great concern to humanity owing to the unavailability of effective medication or vaccine to date. Therefore, the development of drugs having anti-COVID-19 potential is a need of time. In this milieu, in-silico studies have proven to be rapid, inexpensive and effective as compared to other experimental studies. Evidently, natural products have shown significant potential in drug development to curtail different ailments, which have opened a new horizon in the screening of anti-COVID-19 agents. In this study, in-silico analysis were performed on derivatives of amentoflavone (4′, 4′′′-Dimethylamentoflavone, 4′′′, 7-Di-O-Methylamentoflavone, 4′′′′′′-methylamentoflavone, 4′-Monomethylamentoflavone, 7,4′-Dimethylamentoflavone, 7′-O-Methylamentoflavone, 7-O-methylamentoflavone, Heveaflavone, kayaflavone, and Sciadopitysin) and FDA approved anti-viral drug (camostatmesylate). All the derivatives of amentoflavone and FDA-approved anti-viral drugs were docked against SARS-CoV2 main protease (MPRO). The ten derivatives of amentoflavone showed strong interactions with the MPRO protein. In all cases, derivatives of amentoflavone showed good interaction with the targeted protein and better binding/docking score (–9.0351, –8.8566, –8.8509, –8.7746, –8.6192, –8.2537, –8.0876, –7.9501, –7.6429, and –7.6248 respectively) than FDA approved anti-viral drug. Therefore, derivatives of amentoflavone may be potent leads in drug discovery to combat HCoVs, such as SARS-CoV2. Moreover, to support the outcomes of this study further in-vivo investigations are required.

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An Insight into the Precise Molecular Interaction and Inhibitory Potential of Amentoflavone and Its Substituted Derivatives on Human α-amylase

Cited by 8 publications

References 0 publications

Amentoflavone derivatives significantly act towards the main protease (3CLPRO/MPRO) of SARS-CoV-2: in silico admet profiling, molecular docking, molecular dynamics simulation, network pharmacology

Amentoflavone derivatives significantly act towards the main protease (3CLPRO/MPRO) of SARS-CoV-2: in silico admet profiling, molecular docking, molecular dynamics simulation, network pharmacology

In Silico Analysis of Interaction between Seaweed-Derived Bioactive Compounds and Selected Diabetes-Related Targets

Amentoflavone derivatives against SARS-CoV-2 main protease (MPRO): An in silico study

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