Virtual screening using docking and molecular dynamics of cannabinoid analogs against CB

Autor:	Antistio, Aviz-Amador, Neyder, Contreras-Puentes, Jairo, Mercado-Camargo
Rok vydání:	2021
Předmět:	Molecular Docking Simulation Receptor Cannabinoid CB2 Receptor Cannabinoid CB1 Cannabinoids Drug Evaluation Preclinical Humans Molecular Dynamics Simulation Ligands Cannabinoid Receptor Antagonists
Zdroj:	Computational biology and chemistry. 95
ISSN:	1476-928X
Popis:	Cannabis sativa has been attributed to different pharmacological properties. A number of secondary metabolites such as tetrahydrocannabinol (THC), cannabinol (CBD), and different analogs, with highly promising biological activity on CBThus, this study aimed was to evaluate the activity of THC, CBD, and their analogs using molecular docking and molecular dynamics simulations (MD) methods. Initially, the molecules (ligands) were selected by bioinformatics searches in databases. Subsequently, CBThe results obtained showed that ligand LS-61176 presented the best affinity in the molecular docking analysis. Also, this analog could be a CB
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=pmid________::846ac269f2fe5696b446276678a64a27 https://pubmed.ncbi.nlm.nih.gov/34700256 Zobrazit plný text záznamu Full Text from ScienceDirect