Study of the effectiveness of various cannabinoid receptor 1 (CB1) agonists using molecular docking and molecular dynamics modeling
Тип публікації :
Стаття
Дата випуску :
2020
Автор(и) :
Tkachenko, Volodymyr
Farafonov, Vladimir
Tokarev, Viktor
Tkachenko, Irina
Мова основного тексту :
Англійська
eKNUTSHIR URL :
Том :
8
Випуск :
1
ISSN :
2312-3222
Початкова сторінка :
76
Кінцева сторінка :
87
Цитування :
[APA 7] Tkachenko, V., Farafonov, V., Tokarev, V., & Tkachenko, I. (2020). Study of the effectiveness of various cannabinoid receptor 1 (CB1) agonists using molecular docking and molecular dynamics modeling. French-Ukrainian Journal of Chemistry, 8(1), 76–87. https://doi.org/10.17721/fujcV8I1P76-87
[ДСТУ] Study of the effectiveness of various cannabinoid receptor 1 (CB1) agonists using molecular docking and molecular dynamics modeling / V. Tkachenko et al. French-Ukrainian Journal of Chemistry. 2020. Vol. 8, no. 1. P. 76—87. DOI: 10.17721/fujcV8I1P76-87 (date of access: 25.07.2026).
The binding of a series of small organic molecules, acting as agonists of the cannabinoid receptor CB1, was investigated by means of three methods of computational chemistry. Binding modes were predicted by means of molecular docking, and binding free energy was estimated via docking, molecular-mechanics Poisson-Boltzmann surface area method, and multistate Bennett acceptance ratio. No evident correlation was observed for the molecules between the experimental characteristics of affinity and three computed binding free energy estimates. The reasons for the discrepancy were discussed.
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Розмір :
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