<i>In silico</i> Molecular docking of Luteolin from <i>Momordica charantia</i> for dementia in Alzheimer's disease

Tamilanban, T.; Kumar, Viney; Narayanan, J.; Prathusa, S; Dhivya, N; Manasa, K

doi:10.5958/0974-360x.2020.00428.x

Cited by 3 publications

(3 citation statements)

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“…Docking Analysis of Tomatidine and Patchouli Alcohol with Target sPLA-2 As summarized in Figure 5, tomatidine binds to the PLA2 (PDB ID: 4UY1) via hydrophobic interactions with Ile2, Leu5, Val9, Pro17, Tyr20, Met21, Phe26, Cys27, Gly28, Leu29, Cys43, His46, Asp47, Lys61, Ile94, Leu98, whereas the interaction between patchouli alcohol and PLA2 resulted in binding score of -38.28 kcal/mol, form hydrophobic interactions with Met21, Lys22, Tyr23, Gly24, Cys25, Phe26, Cys27, Gly28, Leu29, Gly30, His32, Gly31, Tyr110, Pro111, Gln112, Cys115 residues. With the target sPLA-2, tomatidine and patchouli alcohol interacts with Gly28 through formation of hydrogen bond which similar to several potent sPLA2-X inhibitors including varespladib, 4-benzylbenzamide derivative (AZD2716) and pyrazole derivatives [30]. In addition, our finding is similar to that of varespladib, cubebin and piperine sharing many common residues [30].…”

Section: Docking Analysis Of Tomatidine and Patchouli Alcohol With Target Cox-2supporting

confidence: 68%

“…With the target sPLA-2, tomatidine and patchouli alcohol interacts with Gly28 through formation of hydrogen bond which similar to several potent sPLA2-X inhibitors including varespladib, 4-benzylbenzamide derivative (AZD2716) and pyrazole derivatives [ 30 ]. In addition, our finding is similar to that of varespladib, cubebin and piperine sharing many common residues [ 30 ].…”

Section: Resultsmentioning

confidence: 99%

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Tomatidine and Patchouli Alcohol as Inhibitors of SARS-CoV-2 Enzymes (3CLpro, PLpro and NSP15) by Molecular Docking and Molecular Dynamics Simulations

Zrieq

Ahmad

Snoussi

et al. 2021

IJMS

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Considering the current dramatic and fatal situation due to the high spreading of SARS-CoV-2 infection, there is an urgent unmet medical need to identify novel and effective approaches for prevention and treatment of Coronavirus disease (COVID 19) by re-evaluating and repurposing of known drugs. For this, tomatidine and patchouli alcohol have been selected as potential drugs for combating the virus. The hit compounds were subsequently docked into the active site and molecular docking analyses revealed that both drugs can bind the active site of SARS-CoV-2 3CLpro, PLpro, NSP15, COX-2 and PLA2 targets with a number of important binding interactions. To further validate the interactions of promising compound tomatidine, Molecular dynamics study of 100 ns was carried out towards 3CLpro, NSP15 and COX-2. This indicated that the protein-ligand complex was stable throughout the simulation period, and minimal backbone fluctuations have ensued in the system. Post dynamic MM-GBSA analysis of molecular dynamics data showed promising mean binding free energy 47.4633 ± 9.28, 51.8064 ± 8.91 and 54.8918 ± 7.55 kcal/mol, respectively. Likewise, in silico ADMET studies of the selected ligands showed excellent pharmacokinetic properties with good absorption, bioavailability and devoid of toxicity. Therefore, patchouli alcohol and especially, tomatidine may provide prospect treatment options against SARS-CoV-2 infection by potentially inhibiting virus duplication though more research is guaranteed and secured.

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Section: Docking Analysis Of Tomatidine and Patchouli Alcohol With Target Cox-2supporting

confidence: 68%

Section: Resultsmentioning

confidence: 99%

Tomatidine and Patchouli Alcohol as Inhibitors of SARS-CoV-2 Enzymes (3CLpro, PLpro and NSP15) by Molecular Docking and Molecular Dynamics Simulations

Zrieq

Ahmad

Snoussi

et al. 2021

IJMS

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“…Anti‑arthritic activity of ethanolic extract of M. charantia is reported by Kola V et al 2018 [ 15 ]. Insilico docking study of Luteolin, isolated from M. charantia was proved to have good affinity for target protein responsible for Alzheimer's disease [ 16 ]. In recent years, it is found that GC-MS analysis is a valuable technique to identify various bioactive constituents, like, esters, alkaloids, steroids, amino compounds, and nitro compounds.…”

Section: Introductionmentioning

confidence: 99%

GC-MS profiling and bioactivity prediction of compounds from Momordica charantia L. extract

2022

Bioinformation

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Momordica species are vegetable crops, belonging to the family of Cucurbitaceae. For the present study plant samples of Momordica charantia were collected from different parts of Barak Valley of Assam, India. Hyphenated technique Gas Chromatography-Mass Spectroscopy (GC-MS) of the chromatographically separated components of the plant extract was performed to identify some of the principles. All the isolated compounds exhibited notable interaction with the enzyme Bone morphogenic protein upon in silico screening. All the compounds were screened in silico for toxicity and then docked with the target enzyme individually. It was found that these compounds are interacting with the target enzyme and is able to inhibit the enzyme activity more efficiently as compared to the reference ligand.

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Molecular Docking Studies of selected Erythrina variegata Leaves Alkaloids towards Estrogen Receptor (1A52 and 1GWR) and their Binding Interaction Analysis

Mari Selvi,

Murugalakshmi,

Gnanaprakash

2023

RJPT

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Medicinal plants possess many phytochemicals of great therapeutic value and many of them are effective in killing cancer cells. These compounds working by variety of mechanisms and in most of the cases they exhibit their anticancer potentiality by inhibiting many proteins involved in cell growth and division. Molecular docking is a computational approach which facilitates the finding of the best molecule from a group which may bind with the highest affinity with the intended target by providing a virtual biological system. This process works on the basis of specific algorithm and involves scoring function to rank the molecules that fit with the target. The present study has been designed to investigate the potentiality of eight alkaloids compounds from leaves of Erythrina variegata natural products and two anticancer drugs have selected and docked against Estrogen receptor proteins (PDB ID:1A52 and 1GWR) to treat cancer cells. Among them 6-hydroxy genistein ranks first with very good binding with the very good dock score with these receptors and has the potential to treat the cancer cells against the Estrogen receptor proteins 1A52 and 1GWR.

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In silico Molecular docking of Luteolin from Momordica charantia for dementia in Alzheimer's disease

Cited by 3 publications

References 0 publications

Tomatidine and Patchouli Alcohol as Inhibitors of SARS-CoV-2 Enzymes (3CLpro, PLpro and NSP15) by Molecular Docking and Molecular Dynamics Simulations

Tomatidine and Patchouli Alcohol as Inhibitors of SARS-CoV-2 Enzymes (3CLpro, PLpro and NSP15) by Molecular Docking and Molecular Dynamics Simulations

GC-MS profiling and bioactivity prediction of compounds from Momordica charantia L. extract

Molecular Docking Studies of selected Erythrina variegata Leaves Alkaloids towards Estrogen Receptor (1A52 and 1GWR) and their Binding Interaction Analysis

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