In silico Docking of Mangrove Derived Ligands against Alzheimer’s Receptor Proteins

Manigandan, V.; Ramanathan, T.

doi:10.3923/crn.2014.18.24

Cited by 4 publications

(3 citation statements)

References 12 publications

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“…Furthermore, in this study, the classical and steered dynamics also revealed the favorable hydrophobic interactions between the Lupeol and the residues of the flap or catalytic dyad of BACE1. Moreover, in silico docking of mangrove legends against the AD receptor protein also confirmed the binding affinity of Lupeol with Aβ and acetylcholinesterase inhibition [103]. In this study, the binding strength, hydrogen bond length, and components of amino acid and cluster-like features were observed.…”

Section: Neuroprotective Role Of Lupeol In Adsupporting

confidence: 74%

A Triterpenoid Lupeol as an Antioxidant and Anti-Neuroinflammatory Agent: Impacts on Oxidative Stress in Alzheimer’s Disease

et al. 2023

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Alzheimer’s disease (AD) is the most common neurodegenerative disease illustrated by neuronal dysfunctions, leading to memory weaknesses and personality changes mostly in the aged population worldwide. The exact cause of AD is unclear, but numerous studies have addressed the involvement of oxidative stress (OS), induced by reactive oxygen species (ROS), to be one of the leading causes in developing AD. OS dysregulates the cellular homeostasis, causing abnormal protein and lipid metabolism. Nutrition plays a pivotal role in modulating the antioxidant system and decreases the neuronal ROS level, thus playing an important therapeutic role in neurodegenerative diseases, especially in AD. Hence, medicinal herbs and their extracts have received global attention as a commercial source of antioxidants Lupeol. Lupeol is a pentacyclic triterpenoid and has many biological functions. It is available in fruits, vegetables, and medicinal plants. It has shown effective antioxidant and anti-inflammatory properties, and higher blood–brain barrier permeability. Also, the binding and inhibitory potentials of Lupeol have been investigated and proved to be effective against certain receptor proteins and enzymes in AD studies by computational molecular docking approaches. Therefore, AD-related research has gained interest in investigating the therapeutic effects of Lupeol. However, despite its beneficial effects in AD, there is still a lack of research in Lupeol. Hence, we compiled in this analysis all preclinical research that looked at Lupeol as an antioxidant and anti-inflammatory agent for AD.

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Section: Neuroprotective Role Of Lupeol In Adsupporting

confidence: 74%

A Triterpenoid Lupeol as an Antioxidant and Anti-Neuroinflammatory Agent: Impacts on Oxidative Stress in Alzheimer’s Disease

et al. 2023

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“…Among these, betulinic acid had significant binding energy -5.54 kcal/mol and interacted with a receptor protein in LYS16 amino acid residue. Among molecular interactions of five mangroves on acetylcholine esterase receptor, the triterpenoid had significant binding energy -46.79 kcal/mol and the compounds interacted with a receptor protein in TYR 72 amino acid residue [9].…”

Section: Discussionmentioning

confidence: 99%

In Silico Analysis of Bruguiera Gymnorrhiza (L.) – Large Leaved Mangrove for Efficient Therapeutic Uses

Arunprasath¹,

Sreeram²

2021

Asian J Pharm Clin Res

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Objective: The study was focused on obtaining the therapeutic advantages of Bruguiera gymnorrhiza, a large leafed mangrove through in silico studies. Methods: The collected leaf sample was extracted using ethanol, and the extract was subjected to GCMS analysis to find out the compounds present in them. The obtained compounds underwent absorption, distribution, metabolism, and elimination toxicity test and the chemical structures were obtained from PUBCHEM and the disease which had more susceptibility was taken on the basis of antimicrobial studies and its protein structure was also obtained from Protein Data Bank. Maestro is a freely available, full future molecular visualization tool. It is a powerful tool for interpreting, managing, and sharing the results of computational experiments when coupled with Schrodinger software such as Glide, Prime, or Phase. The compatibility of ligand-protein interaction was visualized through the visualization software that is Pymol. Results: The retrieved compounds were subjected to analyze the absorption, distribution, metabolism, and excretion properties and the results were tabulated. It was found that the compound 2-Methoxy-4-Vinylphenol; 7786-61-0; 4-Vinylguaiaco from the plant sample B. gymnorrhiza shows a glide score (G. score) −7.2 Kcal/mol. The interactions were observed using Pymol. Conclusion: It was found that the compound 4-Vinylguaiaco from the plant sample B. gymnorrhiza can be used as potent drug for the treatment of pharyngitis, which is the inflammation of pharynx. This work can be taken as a base for the works that need to be done in future for the development of an effective drug and also addressing the importance of mangroves in the field of ethnobotany.

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“…104 Molecular docking investigation in two different studies revealed that terpenoids are the most potent and safe inhibitor of both AChE and Aβ aggregation. 105,106 We investigated the Tau interaction with βBA and the results showed the capability of βBA binding to Tau via PGGG loops by hydrophobic interactions as the main driving force for the binding. 104 Additional studies are required to investigate the precise activity of BAs on Aβ and Tau related AD treatment.…”

Section: Tau and Aβ Proteinsmentioning

confidence: 99%

Boswellic Acids as Promising Leads in Drug Development against Alzheimer’s Disease

et al. 2020

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Biological activity of Boswellia extract (BE) has been attributed to its main active ingredients; i.e. Boswellic acids (BAs). BE/BAs possess a promising therapeutic potential in neurodegenerative disorders; including Alzheimer's disease (AD). The multifactorial nature of AD pathophysiology necessitates the development of the disease-modifying agents (DMA). Recent multi-targeting approaches for the DMAs development have brought more attention to the plant-derived compounds regarding their better human compatibility because of their biologic origin. This review addresses the current knowledge on the anti-AD activity of BE/BAs based on the available in silico, in vitro, in vivo studies and clinical trials. The contribution of BE/BAs in inflammatory pathways, Tau and β-amyloid proteins, microtubule functions, oxidative stress, cholinesterase and diabetes/insulin pathways involved in AD have been discussed. BAs efficacy in different AD-related pathways has been confirmed in vitro and in vivo. They can be considered as valuable scaffold/lead compounds for multi-targeted DMAs in anti-AD drug discovery and development.

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In silico Docking of Mangrove Derived Ligands against Alzheimer’s Receptor Proteins

Cited by 4 publications

References 12 publications

A Triterpenoid Lupeol as an Antioxidant and Anti-Neuroinflammatory Agent: Impacts on Oxidative Stress in Alzheimer’s Disease

A Triterpenoid Lupeol as an Antioxidant and Anti-Neuroinflammatory Agent: Impacts on Oxidative Stress in Alzheimer’s Disease

In Silico Analysis of Bruguiera Gymnorrhiza (L.) – Large Leaved Mangrove for Efficient Therapeutic Uses

Boswellic Acids as Promising Leads in Drug Development against Alzheimer’s Disease

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