Virtual Screening and Analysis of Bioactive Compounds of <i>Momordica charantia</i> against Diabetes using Computational Approaches

Suganya, Jeyabaskar; Mahendran, Ratha; Manoharan, Sharanya; Vinoba.,; Francis, Astral

doi:10.5958/0974-360x.2017.00596.0

Cited by 6 publications

(1 citation statement)

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“…The momordicoside G showed the highest inhibition of α -amylase (70.5%), and gentisic acid 5-O- β -D-xyloside showed the highest inhibition of α -glucosidase (56.4%). In another study [ 49 ], the docking analysis of the compound nerolidol from M. charantia showed the best binding interactions with the diabetic enzyme glucokinase which is responsible to cause diabetes in humans.…”

Section: Discussionmentioning

confidence: 99%

Molecular Docking and Simulation Studies of Antidiabetic Agents Devised from Hypoglycemic Polypeptide-P of Momordica charantia

Arif

Ahmad

Mustafa

et al. 2021

BioMed Research International

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Diabetes mellitus termed as metabolic disorder is a collection of interlinked diseases and mainly body’s inability to manage glucose level which leads to cardiovascular diseases, renal failure, neurological disorders, and many others. The drugs contemporarily used for diabetes have many inevitable side effects, and many of them have become less responsive to this multifactorial disorder. Momordica charantia commonly known as bitter gourd has many bioactive compounds with antidiabetic properties. The current study was designed to use computational methods to discover the best antidiabetic peptides devised from hypoglycemic polypeptide-P of M. charantia. The binding affinity and interaction patterns of peptides were evaluated against four receptor proteins (i.e., as agonists of insulin receptor and inhibitors of sodium-glucose cotransporter 1, dipeptidyl peptidase-IV, and glucose transporter 2) using molecular docking approach. A total of thirty-seven peptides were docked against these receptors. Out of which, top five peptides against each receptor were shortlisted based on their S-scores and binding affinities. Finally, the eight best ligands (i.e., LIVA, TSEP, EKAI, LKHA, EALF, VAEK, DFGAS, and EPGGGG) were selected as these ligands strictly followed Lipinski’s rule of five and exhibited good ADMET profiling. One peptide EPGGGG showed activity towards insulin and SGLT1 receptor proteins. The top complex for both these targets was subjected to 50 ns of molecular dynamics simulations and MM-GBSA binding energy test that concluded both complexes as highly stable, and the intermolecular interactions were dominated by van der Waals and electrostatic energies. Overall, the selected ligands strongly fulfilled the drug-like evaluation criterion and proved to have good antidiabetic properties.

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Section: Discussionmentioning

confidence: 99%

Molecular Docking and Simulation Studies of Antidiabetic Agents Devised from Hypoglycemic Polypeptide-P of Momordica charantia

Arif

Ahmad

Mustafa

et al. 2021

BioMed Research International

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In silico Investigation of Natural compounds identified from Ocimum species as Dengue NS3 and NS5 Protein Inhibitors

Suganya

Kumar

Mahendran

et al. 2021

RJPT

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Nature has bestowed on us a very rich botanical wealth. Plants are the richest resource of drugs molecules for modern medicines, nutraceuticals, traditional medicine and even chemical entities for synthetic drugs. Ocimum species (Tulasi) is a well-known medicinal plant which has used in the six Indian systems of medicine from ancient times. The latest review on the Ocimum species revealed that the species holds a very good antiviral activity. For last few years the prevalence of dengue has increased dramatically in both urban and rural area of India. The current management of Dengue is mainly symptomatic and supportive treatment with fluid management. The main purpose of this study was to analyze the inhibitory action of phytochemical compounds were identified from the plant species Ocimum through literature survey by computational docking studies. Thus docking result revealed that only one compound Bornyl acetate exhibited the best binding interaction with in the active site of the dengue viral protein through hydrogen bonding interaction. Further in vitro studies on Bornyl acetate compounds from the Ocimum species can lead to the discovery of novel viral inhibitor.

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Identification of metabolite compounds from ethanolic extract of the Red Gedi Leaves (Abelmoschus manihot L. Medik) by LC-ESI-MS

Tangka

Barung

Lyrawati

et al. 2022

RJPT

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Abelmoschus manihot L. Medic, commonly called ‘‘red gedi’’, is an endemic species of Minahasa, Indonesia. The leaves of red gedi have been widely used in ethnomedicine and functional food as an antidiabetic. In this study, the ethanolic extract of the red gedi leaves was characterized by using liquid chromatography coupled to electrospray ionization-tandem mass spectrometry (LC–ESI-MS). Compounds identified were phenolic acid derivates, flavonoids, terpenoids, phytosterols, alkaloids, and lignans. The most abundant flavonoids in the extract sample were quercetin derivatives. In total, 38 metabolite compounds were identified in red gedi leaves and were reported for the first time, including alpha spinasterol which is newly identified in this particular Abelmoschus species.

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Virtual Screening and Analysis of Bioactive Compounds of Momordica charantia against Diabetes using Computational Approaches

Cited by 6 publications

References 0 publications

Molecular Docking and Simulation Studies of Antidiabetic Agents Devised from Hypoglycemic Polypeptide-P of Momordica charantia

Molecular Docking and Simulation Studies of Antidiabetic Agents Devised from Hypoglycemic Polypeptide-P of Momordica charantia

In silico Investigation of Natural compounds identified from Ocimum species as Dengue NS3 and NS5 Protein Inhibitors

Identification of metabolite compounds from ethanolic extract of the Red Gedi Leaves (Abelmoschus manihot L. Medik) by LC-ESI-MS

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