In Silico Screening of Natural Compounds for Candidates 5HT6 Receptor Antagonists against Alzheimer’s Disease
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
Alzheimer’s disease (AD), a devastating neurodegenerative disease, is the focus of pharmacological research. One of the targets that attract the most attention for the potential therapy of AD is the serotonin 5HT6 receptor, which is the receptor situated exclusively in CNS on glutamatergic and GABAergic neurons. The neurochemical impact of this receptor supports the hypothesis about its role in cognitive, learning, and memory systems, which are of critical importance for AD. Natural products are a promising source of novel bioactive compounds with potential therapeutic potential as a 5HT6 receptor antagonist in the treatment of AD dementia. The ZINC—natural product database was in silico screened in order to find the candidate antagonists of 5-HT6 receptor against AD. A virtual screening protocol that includes both short-and long-range interactions between interacting molecules was employed. First, the EIIP/AQVN filter was applied for in silico screening of the ZINC database followed b...y 3D QSAR and molecular docking. Ten best candidate compounds were selected from the ZINC Natural Product database as potential 5HT6 Receptor antagonists and were proposed for further evaluation. The best candidate was evaluated by molecular dynamics simulations and free energy calculations.
Кључне речи:
ADMET calculations / FEP simulations / ligand-based virtual screening / molecular dockingИзвор:
Molecules, 2022, 27, 9, 2626-Финансирање / пројекти:
- Ministry of Education, Science and Technological Development of the Republic of Serbia
DOI: 10.3390/molecules27092626
ISSN: 1420-3049
PubMed: 35565976
WoS: 00079544720000
Scopus: 2-s2.0-85129315498
Колекције
Институција/група
VinčaTY - JOUR AU - Bojić, Tijana AU - Senćanski, Milan V. AU - Perović, Vladimir R. AU - Milićević, Jelena S. AU - Glišić, Sanja PY - 2022 UR - https://vinar.vin.bg.ac.rs/handle/123456789/10252 AB - Alzheimer’s disease (AD), a devastating neurodegenerative disease, is the focus of pharmacological research. One of the targets that attract the most attention for the potential therapy of AD is the serotonin 5HT6 receptor, which is the receptor situated exclusively in CNS on glutamatergic and GABAergic neurons. The neurochemical impact of this receptor supports the hypothesis about its role in cognitive, learning, and memory systems, which are of critical importance for AD. Natural products are a promising source of novel bioactive compounds with potential therapeutic potential as a 5HT6 receptor antagonist in the treatment of AD dementia. The ZINC—natural product database was in silico screened in order to find the candidate antagonists of 5-HT6 receptor against AD. A virtual screening protocol that includes both short-and long-range interactions between interacting molecules was employed. First, the EIIP/AQVN filter was applied for in silico screening of the ZINC database followed by 3D QSAR and molecular docking. Ten best candidate compounds were selected from the ZINC Natural Product database as potential 5HT6 Receptor antagonists and were proposed for further evaluation. The best candidate was evaluated by molecular dynamics simulations and free energy calculations. T2 - Molecules T1 - In Silico Screening of Natural Compounds for Candidates 5HT6 Receptor Antagonists against Alzheimer’s Disease VL - 27 IS - 9 SP - 2626 DO - 10.3390/molecules27092626 ER -
@article{ author = "Bojić, Tijana and Senćanski, Milan V. and Perović, Vladimir R. and Milićević, Jelena S. and Glišić, Sanja", year = "2022", abstract = "Alzheimer’s disease (AD), a devastating neurodegenerative disease, is the focus of pharmacological research. One of the targets that attract the most attention for the potential therapy of AD is the serotonin 5HT6 receptor, which is the receptor situated exclusively in CNS on glutamatergic and GABAergic neurons. The neurochemical impact of this receptor supports the hypothesis about its role in cognitive, learning, and memory systems, which are of critical importance for AD. Natural products are a promising source of novel bioactive compounds with potential therapeutic potential as a 5HT6 receptor antagonist in the treatment of AD dementia. The ZINC—natural product database was in silico screened in order to find the candidate antagonists of 5-HT6 receptor against AD. A virtual screening protocol that includes both short-and long-range interactions between interacting molecules was employed. First, the EIIP/AQVN filter was applied for in silico screening of the ZINC database followed by 3D QSAR and molecular docking. Ten best candidate compounds were selected from the ZINC Natural Product database as potential 5HT6 Receptor antagonists and were proposed for further evaluation. The best candidate was evaluated by molecular dynamics simulations and free energy calculations.", journal = "Molecules", title = "In Silico Screening of Natural Compounds for Candidates 5HT6 Receptor Antagonists against Alzheimer’s Disease", volume = "27", number = "9", pages = "2626", doi = "10.3390/molecules27092626" }
Bojić, T., Senćanski, M. V., Perović, V. R., Milićević, J. S.,& Glišić, S.. (2022). In Silico Screening of Natural Compounds for Candidates 5HT6 Receptor Antagonists against Alzheimer’s Disease. in Molecules, 27(9), 2626. https://doi.org/10.3390/molecules27092626
Bojić T, Senćanski MV, Perović VR, Milićević JS, Glišić S. In Silico Screening of Natural Compounds for Candidates 5HT6 Receptor Antagonists against Alzheimer’s Disease. in Molecules. 2022;27(9):2626. doi:10.3390/molecules27092626 .
Bojić, Tijana, Senćanski, Milan V., Perović, Vladimir R., Milićević, Jelena S., Glišić, Sanja, "In Silico Screening of Natural Compounds for Candidates 5HT6 Receptor Antagonists against Alzheimer’s Disease" in Molecules, 27, no. 9 (2022):2626, https://doi.org/10.3390/molecules27092626 . .