The interaction capabilities of phytoconstituents of ethanolic seed extract of cumin (<i>Cuminum cyminum</i> L.) with HMG‐CoA reductase to subside the hypercholesterolemia: A mechanistic approach

Chouhan, Harshlata; Ram, Heera; Chowdhury, Suman; Kashyap, Priya; Panwar, Anil; Kumar, Ashok

doi:10.1002/fft2.122

Cited by 8 publications

(7 citation statements)

References 42 publications

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“…Various assessment measures collectively supported these complexes’ structural stability, including RMSD, RMSF, and the gyration radius. This kind of interaction between spike protein and phytocompounds was reported by several latest studies on therapeutic research of COVID‐19 and coronavirus actions (Chouhan et al., 2021; Ibrahim et al., 2021).…”

Section: Discussionsupporting

confidence: 52%

“…AutoDocked structure of ligand and protein nickel,[2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21H,23H-porphinato(2-)-N21,N22,N23,N24]-, (SP-4-1) and SARS-CoV-2 spike protein tocompounds was reported by several latest studies on therapeutic research of COVID-19 and coronavirus actions(Chouhan et al, 2021;Ibrahim et al, 2021).Molecular docking reveals the completeness of the leading small molecule phytochemicals and the target protein (ligand-protein). Still, limitations are made by its bioavailability and chemical properties, which the computational assessments of ADMET can further predict, and other tools.…”

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confidence: 99%

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In silico investigations of the multi‐targeted antiviral potential of small molecule phytochemicals of Nelumbo nucifera Gaertn. seed extracts against SARS‐CoV‐2 for therapeutics of COVID‐19

et al. 2023

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The therapeutics of COVID‐2 was significantly obtained from nutraceutical approaches based on traditional knowledges and long practices. The current study was aimed to investigate antiviral potential of small molecule phytochemicals of seeds of Nelumbo nucifera against the SARS‐CoV‐2 proteins. GC–MS analysis resulted in identifying 12 dominating small molecule phytocompounds from the seed extracts of the N. nucifera. Further, we selected RNA‐dependent RNA polymerases (RdRps), spike protein, and M protein of SARS‐CoV‐2 as antiviral targets and performed in silico analyses, including protein docking (ligands), ADMET predictions, and molecular dynamics (MD). The studies revealed that the molecular interactions (protein–ligands) of three target proteins, namely, RdRp, spike protein, and M‐protein, have significant binding energies with three different substrates, namely, 1‐(8′‐methylquinolin‐2′‐yl)‐2,3,4‐tri(methoxycarbonyl)‐6‐(1″,2″‐di(methoxycarbonyl)vinyloxy)benzene (binding energy −5.84 kcal/mol) 2(1H)‐pyrimidinone, 5‐chloro‐4,6‐diphenyl (binding energy −6.60 kcal/mol), and nickel, [2,8,12,18‐tetraethyl‐3,7,13,17‐tetramethyl‐21H,23H‐porphinato(2‐)‐N21,N22,N23,N24]‐, (SP‐4‐1) (binding energy −7.02 kcal/mol), respectively. The ADMET predictions show significant pharmacokinetic profiles of the druggability of the three compounds of different targets. The pharmacokinetic activities critical to predicting stages of the drug development process are gastrointestinal absorption and brain access. The MD simulation showed that the systems were stable, referring to them as a potentially effective treatment for SARS‐CoV‐2. Therefore, a possible initiative has been taken to evaluate three potent small molecules of antiviral phytocompounds made from typically edible N. nucifera seed to support the nutraceutical approach to COVID‐19 therapeutics.

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Section: Discussionsupporting

confidence: 52%

mentioning

confidence: 99%

In silico investigations of the multi‐targeted antiviral potential of small molecule phytochemicals of Nelumbo nucifera Gaertn. seed extracts against SARS‐CoV‐2 for therapeutics of COVID‐19

et al. 2023

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“…A constant trend for RMSF was observed in systems. The protein region between amino acid residues 450–500 shows the highest root mean square fluctuations in all five systems indicating this area of highly dynamic in nature [ 45 ].…”

Section: Discussionmentioning

confidence: 99%

“…Theoretically, the solvent-accessible surface area (SASA) gives an insight into how accessible a protein is to the solvent it resides. Throughout the simulations, SASA fluctuates around 210 nm 2 for 1HW8-Eicosanoic acid complex [ 45 , 66 ]. A plot of the radius of gyration (Rg) spanning over 10 ns is analysed to display the compactness of the protein during MD simulations.…”

Section: Discussionmentioning

confidence: 99%

“…The interaction compatibility of the screened prominent phytocompounds with HMG-CoA reductase (1HW8) was examined through the molecular docking by using Autodock 4 [ 44 , 45 ]. The catalytic portion of human HMG-CoA reductase (1HW8) was retrieved from a protein data bank and managed using PyMol to obtain the co-crystallised ligand i.e., atorvastatin, eliminate undesirable water molecules, and correct for chain integration.…”

Section: Methodsmentioning

confidence: 99%

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Ameliorations in dyslipidemia and atherosclerotic plaque by the inhibition of HMG-CoA reductase and antioxidant potential of phytoconstituents of an aqueous seed extract of Acacia senegal (L.) Willd in rabbits

et al. 2022

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The assigned work was aimed to examine the capability of phytoconstituents of an aqueous seed extract of Acacia senegal (L.) Willd to inhibit HMG-CoA reductase and regression of the atherosclerotic plaque. The chemical fingerprinting of the test extract was assessed by LC-MS/MS. Consequently, the analyses of in-vitro, in-vivo, and in-silico were executed by using the standard protocols. The in-vitro assessment of the test extract revealed 74.1% inhibition of HMG-CoA reductase. In-vivo assessments of the test extract indicated that treated hypercholesterolemic rabbits exhibited a significant (P≤0.001) amelioration in the biomarker indices of the dyslipidaemia i.e., atherogenic index, Castelli risk index(I&II), atherogenic coefficient along with lipid profile. Subsequently, significant reductions were observed in the atherosclerotic plaque and antioxidant levels. The in-silico study of molecular docking shown interactions capabilities of the leading phytoconstituents of the test extract i.e., eicosanoic acid, linoleic acid, and flavan-3-ol with target protein of HMG-CoA reductase. The values of RSMF and potential energy of top docked complexes were show significant interactions. Accordingly, the free energy of solvation, interaction angle, radius of gyration and SASA were shown significant stabilities of top docked complex. The cumulative data of results indicate phytoconstituents of an aqueous seed extract of Acacia senegal have capabilities to inhibit the HMG-CoA reductase and improve the levels of antioxidants.

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Hypoglycemic and hypolipidemic bioactive compounds from edible traditional Chinese medicines and their action of mechanisms explored by multitarget affinity ultrafiltration with liquid chromatography–mass spectrometry

Hua,

Xu,

Yang

et al. 2024

Food Frontiers

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Edible traditional Chinese medicines (TCMs) have a long‐standing history in tackling obesity, diabetes, and metabolic diseases, which, in turn, significantly promotes the exploration of functional food products derived from edible TCMs with lower toxicity and reduced side effects. However, most of bioactive components from TCMs and their mechanisms in regulating blood glucose and lipids remain elusive, which poses a challenge for the development of safer and more effective TCM products. In this context, the development of high‐throughput screening methods has become even more important for the identification of active components and the in‐depth evaluation of hypoglycemic and hypolipidemic activity in vitro and in vivo. Therefore, this work provides an overview of edible TCMs for managing glucose and lipid metabolism disorders and summarizes the most recent progresses in identifying hypoglycemic and hypolipidemic bioactive compounds in edible TCMs through various screening methods. One significant approach involves the utilization of multitarget‐based ultrafiltration liquid chromatography coupled with mass spectrometry. This technique enables the concurrent screening and identification of potential pharmacodynamically active components in TCMs, as well as the investigation of their mechanisms of action. The bioactive compounds identified may serve as crucial active agents in reducing blood glucose and lipids, exhibiting promising potential for incorporation into functional foods or natural health products.

show abstract

The interaction capabilities of phytoconstituents of ethanolic seed extract of cumin (Cuminum cyminum L.) with HMG‐CoA reductase to subside the hypercholesterolemia: A mechanistic approach

Cited by 8 publications

References 42 publications

In silico investigations of the multi‐targeted antiviral potential of small molecule phytochemicals of Nelumbo nucifera Gaertn. seed extracts against SARS‐CoV‐2 for therapeutics of COVID‐19

In silico investigations of the multi‐targeted antiviral potential of small molecule phytochemicals of Nelumbo nucifera Gaertn. seed extracts against SARS‐CoV‐2 for therapeutics of COVID‐19

Ameliorations in dyslipidemia and atherosclerotic plaque by the inhibition of HMG-CoA reductase and antioxidant potential of phytoconstituents of an aqueous seed extract of Acacia senegal (L.) Willd in rabbits

Hypoglycemic and hypolipidemic bioactive compounds from edible traditional Chinese medicines and their action of mechanisms explored by multitarget affinity ultrafiltration with liquid chromatography–mass spectrometry

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