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2 results on '"Gisele Evelin de Jesus Arruda"'

1. Cannabidiol interactions in the voltage-gated calcium channel by molecular docking

Author

Gisele Evelin de Jesus Arruda, Gidelson José Silva Júnior, Nathalia Napoli Mendes, Gustavo Napoli Mendes, Alessandra Emertice de Almeida Costa, Luana Carmélia de Lira Fernandes, and Joelmir Lucena Veiga da Silva

Subjects
Cannabidiol, Drug analgesic, Drug design, Voltage-gated calcium channel, Medicine
Abstract

Objective: to analyzer the interactions of cannabidiol in the CaV3.2 through molecular docking. Methodology: this is a research with in silico approach, which CBD and gabapentin (GBP) were employed as test substances, and CaV3.2 channel the target protein. Molecular docking experiments were realized by Dockthor. The drugs simulations were classified in order of highest affinity in the channel. The binding energy scores were linked using Student t-test by GraphPad Prism software, the values were significantly different (p < 0.05). Results: the spatial positions into CBD or GBP and CaV3.2 were 1,000,000 conformers. Our data showed that the binding energies of CaV3.2 channel and CBD or GBP were - 6.493 ± 0.07 and - 6.842 ± 0.19 kcal/mol, respectively. Those values did not show statistically difference (p = 0.08), suggesting that both drugs bind similarly the CaV3.2, however both chemicals connected the distinct sites. Conclusions: CBD binds to CaV3.2, which corroborates its blockade channel. Those data support the analgesic effect of CBD through the neuronal inhibitory pathway.

Published
2023
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2. Pharmacological prospection of cannabidiol analgesic action through molecular docking: interactions with voltage-gated sodium channel Nav1.7

Author

Gidelson José da Silva Júnior, Gisele Evelin de Jesus Arruda, Nayara Barbosa Dantas Lira, Neuton Barbosa Dantas Lira, Alessandra Emertice de Almeida Costa, Cintia Yoko Morioka, and Joelmir Lucena Veiga da Silva

Subjects
General Earth and Planetary Sciences, General Environmental Science
Abstract

Objective: to analyze the interaction of cannabidiol (CBD) with Nav1.7 and compare it with carbamazepine (CBZ) through molecular docking. Methodology: a quantitative and experimental research, of the in silico type, which used CBD (CID: 644019) and CBZ (CID: 2554, standard drug blocker), anticonvulsant used in chronic pain, on the Nav1.7 channel (PDB: 6N4I), as target protein. Docking simulations were obtained using the Dockthor®, analyzed and visualized using UCSF Chimera®. The results of the CBD and CBZ simulations were arranged in order of highest affinity with the channel protein. The affinities scores were compared using the Student t-test in the GraphPad Prism®, where p values p < 0.05 were considered significant. Results: 1,000,000 evaluations of the possible interactions of CBD and CBZ with Nav1.7 were carried out, which the best three with the lowest binding energy (kcal/mol) were selected. The predicted binding affinity scores of Nav1.7 protein and CBD, and CBZ were - 8.61 ± 0.008 and - 8.47 ± 0.27, respectively. Comparing these values, it was noted that affinities did not difference significant (p = 0.31), which is reflected in the similar positions of each one in the channel and possible therapeutic potency. CBD is hydrogen bonded to THR180 residue with the distance of 1.86 Å. Conclusions: cannabidiol binds to Nav1.7, being able to block it. These data support the clinical use of cannabidiol as an analgesic through the neuronal inhibitory pathway.

Published
2023
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