Computational Modelling of Interaction Between Flavonoids and Adenosine Receptors

Kurakin, G.F.; Lopina, N.P.; Bordina, Galina E.

doi:10.29296/25877313-2019-01-06

Cited by 2 publications

(1 citation statement)

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“…Three-dimensional structures of ligands were obtained in two ways: by extracting information from various libraries (65%) [ 57 , 58 , 59 , 60 , 61 ] or by constructing a molecule using special software (35%) [ 62 , 63 , 64 , 65 , 66 ]. PubChem (62%) was the most frequently used database, while ZINC (15.0%) and ChemSpider (12.0%) were less common.…”

Section: Resultsmentioning

confidence: 99%

Insights into the Pharmacological Effects of Flavonoids: The Systematic Review of Computer Modeling

Taldaev

Terekhov

Nikitin

et al. 2022

IJMS

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Computer modeling is a method that is widely used in scientific investigations to predict the biological activity, toxicity, pharmacokinetics, and synthesis strategy of compounds based on the structure of the molecule. This work is a systematic review of articles performed in accordance with the recommendations of PRISMA and contains information on computer modeling of the interaction of classical flavonoids with different biological targets. The review of used computational approaches is presented. Furthermore, the affinities of flavonoids to different targets that are associated with the infection, cardiovascular, and oncological diseases are discussed. Additionally, the methodology of bias risks in molecular docking research based on principles of evidentiary medicine was suggested and discussed. Based on this data, the most active groups of flavonoids and lead compounds for different targets were determined. It was concluded that flavonoids are a promising object for drug development and further research of pharmacology by in vitro, ex vivo, and in vivo models is required.

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Section: Resultsmentioning

confidence: 99%

Insights into the Pharmacological Effects of Flavonoids: The Systematic Review of Computer Modeling

Taldaev

Terekhov

Nikitin

et al. 2022

IJMS

View full text Add to dashboard Cite

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Аденозиновые Рецепторы: История Великого Обмана, "Природа"

Федорович¹

2020

Priroda

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Для бодрости мы обычно пьем кофе, а чтобы успокоиться - настойку валерианы. Но как мы чувствуем, что устали и пора отдохнуть Об этом нам «сообщают» аденозиновые рецепторы - белки, которые связывают аденозин и сигнализируют клеткам головного мозга, что пора спать, а клеткам сердца, что надо менее энергично качать кровь. Кроме того, эти белки регулируют множество других биохимических процессов, поэтому стали популярной мишенью у молекулярных фармакологов и биоинформатиков, которые занимаются поиском новых лекарственных средств, активирующих или блокирующих аденозиновые рецепторы. Однако содержащиеся в растениях флавоноиды и валепотриаты совершенно не похожи на аденозин. Как им удается обманывать наши аденозиновые рецепторы и связываться с ними Ответ на этот вопрос удалось получить с помощью компьютерного моделирования взаимодействия этих соединений с рецептором методом гибкого докинга.

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Computational Modelling of Interaction Between Flavonoids and Adenosine Receptors

Cited by 2 publications

References 0 publications

Insights into the Pharmacological Effects of Flavonoids: The Systematic Review of Computer Modeling

Insights into the Pharmacological Effects of Flavonoids: The Systematic Review of Computer Modeling

Аденозиновые Рецепторы: История Великого Обмана, "Природа"

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