Tea polyphenols as multi-target therapeutics for Alzheimer’s disease: An in silico study

Mazumder, Muhammed Khairujjaman; Choudhury, Shuvasish

doi:10.1016/j.mehy.2019.02.035

Cited by 29 publications

(11 citation statements)

References 40 publications

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“…Further, more the free energy of binding, i.e., docking score, more is the stability of the ligand-receptor complex. Thus, the ligand may block the receptor’s activity (Paul and Choudhury, 2010; Mazumder et al, 2013, 2014, 2015, 2018a, 2018b; Mazumder and Borah, 2014, 2015; Mazumder and Choudhury, 2019). The present computational modeling study demonstrated that all the phytochemicals and / or metabolites of PJ, except punicalagin, could effectively interact with the active sites of the respective receptors (Fig.…”

Section: Resultsmentioning

confidence: 99%

“…The free energy of binding of a ligand is taken as reference for comparison of binding of other unknown ligands, and possible inhibition of the enzyme. The amount of energy liberated upon docking of a ligand with a receptor is a measure of stability of the complex, and indicates how strongly a ligand may inhibit an enzyme (Paul and Choudhury, 2010; Mazumder et al, 2013, 2014, 2015, 2018a, 2018b; Mazumder and Borah, 2014, 2015; Mazumder and Choudhury, 2019). In the present study, molecular docking was performed between the active sites of the enzymes and the selected phytochemicals of the PJ, using the respective known inhibitors as the reference ligands, following Mazumder et al (2013, 2014, 2015, 2018a, 2018b).…”

Section: Methodsmentioning

confidence: 99%

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An in silico investigation on the inhibitory potential of the constituents of Pomegranate juice on antioxidant defense mechanism: Relevance to neurodegenerative diseases

2019

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Elevation in the levels of reactive oxygen and nitrogen species (RONS), and downregulation of cellular antixoidants, have ubiquitously been reported from studies in animal models of neurodegenerative diseases, including Parkinson’s disease (PD) and Alzheimer’s disease (AD). Thus, plant-derived compounds are widely being investigated for their beneficial effects in these models. However, while studies have reported antioxidant potentials of several phytochemicals, a large number of studies have demonstrated different phytochemicals to be rather pro-oxidant and exaggerate oxidative stress (OS). One such study aimed to investigate possible ameliorative effect of Pomegranate juice (PJ) in rat model of toxin-induced parkinsonism revealed that PJ exacerbates OS, inflammation and promotes neurodegeneration. Thus, it remains to be investigated whether different constituents and metabolites of PJ are pro-oxidant or anti-oxidant. Using computational modeling, we investigated possible inhibitory potential of different constituents of PJ and their metabolites viz. delphinidin-3-glucoside, dimethylellagic acid-glucuronide, ellagic acid, ellagitannin, gallic acid, gallotannin 23, pelargonidin, punicalagin, urolithin A, urolithin A-glucuronide and urolithin B, on anti-oxidant defense system of the brain. The results indicate that the constituents of PJ have the potential to inhibit five key enzymes of the neuronal antioxidant defense system, viz. catalase, superoxide dismutase, glutathione peroxidase 4, glutathione reductase and glutathione-S-transferase. Thus, it is surmised that the constituents of PJ may contribute to OS and neurodegeneration by way of affecting antioxidant defense mechanism. This may particularly be more pronounced in neurodegenerative diseases, since neurons are known to be more vulnerable to OS. Thus, the present findings caution the use of PJ in patients prone to OS, especially those suffering from neurodegenerative diseases, and warrant further experimental studies to unveil the effects of individual components and metabolites of PJ on antioxidant defense system of brain.

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Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

An in silico investigation on the inhibitory potential of the constituents of Pomegranate juice on antioxidant defense mechanism: Relevance to neurodegenerative diseases

2019

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“…The properties of the ligands including molecular weight, octanol/water partition coefficient (logP), topological polar surface area (TPSA), number of hydrogen bind donor (HBD) and acceptor groups (HBA) were also obtained from the database. Molecular docking was performed using MoleGro Virtual docker 6.0 software (MVD), following standard protocols [18][19]. Detection of available cavities in the receptor (likely active sites) was carried out, and the largest cavity positioned at X: -34.6373, Y: 13.6776 and Z: 18.8918, with a volume of 6006.78 Å 3 and surface area of 10528 Å 2 was selected ( Fig.…”

Section: Methodsmentioning

confidence: 99%

In search of drugs to counter the countermeasures of SARS-CoV-2 in evading host’s innate immune defense: a Molecular modeling approach.

Choudhury

Borah

Mazumder³

et al. 2020

Preprint

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The coronaviruses (CoV), including SARS-CoV, MERS-CoV and the novel SARS-CoV-2, evade the host innate immunity employing Papain-like protease (PLPro). PLPro performs deubiquitination and deISGylation of host proteins and signaling molecules, and thus antagonize the host’s innate immune response. Thus, PLPro is a promising drug target against SARS-CoV-2. The present study employs molecular modeling approaches to determine potential of different compounds as inhibitors of the PLPro. The results demonstrated that drugs like Stallimycin, and known PLPro inhibitors including Telaprevir, Grazoprevir and Boceprevir, were highly potent in inhibiting the enzyme. In addition, several plant-derived polyphenols were also found to be potent inhibitors.

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“…Finally, several studies point to the positive effect of green tea in the outcome of cognitive function and reduced rates of neurodegenerative diseases [63,64,65].…”

Section: Interventionsmentioning

confidence: 99%

Frailty, Cognitive Decline, Neurodegenerative Diseases and Nutrition Interventions

Gómez-Gómez¹,

Zapico

2019

IJMS

122

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Currently the human population is aging faster. This leads to higher dependency rates and the transformation of health and social care to adapt to this aged population. Among the changes developed by this population is frailty. It is defined as a clinically detectable syndrome, related to the aging of multiple physiological systems, which prompts a situation of vulnerability. The etiology of frailty seems to be multifactorial and its pathophysiology is influenced by the interaction of numerous factors. Morley et al. propose four main mechanisms triggering the frailty: atherosclerosis, sarcopenia, cognitive deterioration and malnutrition, with their respective metabolic alterations. Malnutrition is associated with cognitive impairment or functional loss, but it is also known that an inadequate nutritional status predisposes to cognitive frailty. Additionally, nutritional factors that may influence vascular risk factors will potentially have an effect on dementia decline among patients with cognitive frailty. This review aims to describe the nutritional factors that have been researched so far which may lead to the development of frailty, and especially cognitive decline.

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Tea polyphenols as multi-target therapeutics for Alzheimer’s disease: An in silico study

Cited by 29 publications

References 40 publications

An in silico investigation on the inhibitory potential of the constituents of Pomegranate juice on antioxidant defense mechanism: Relevance to neurodegenerative diseases

An in silico investigation on the inhibitory potential of the constituents of Pomegranate juice on antioxidant defense mechanism: Relevance to neurodegenerative diseases

In search of drugs to counter the countermeasures of SARS-CoV-2 in evading host’s innate immune defense: a Molecular modeling approach.

Frailty, Cognitive Decline, Neurodegenerative Diseases and Nutrition Interventions

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