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Insights from the molecular docking analysis of GRP78 with natural compound inhibitors in the management of cancers

Cancer is regarded as one of the world's most serious health issues. Glucose regulated protein (GRP78) exhibits a vital role in the proliferation, invasion, and metastasis of numerous cancer cells. Based on that, this study screened the 390 natural compounds targeting the GRP78 catalytic site....

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Detalles Bibliográficos
Autores principales: Elaimi, Aisha, Hanadi, M Baeissa, Almutairi, Abdulrahman, Alniwaider, Rashed Ahmed, Abulkaliq, Munawir Alanazi, Naga, Ahmed Shaker, Kadhem, Juma Alkhenaizi, Qamre, Alam
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Biomedical Informatics 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10504523/
https://www.ncbi.nlm.nih.gov/pubmed/37720293
http://dx.doi.org/10.6026/97320630019039
Descripción
Sumario:Cancer is regarded as one of the world's most serious health issues. Glucose regulated protein (GRP78) exhibits a vital role in the proliferation, invasion, and metastasis of numerous cancer cells. Based on that, this study screened the 390 natural compounds targeting the GRP78 catalytic site. Among them, corynanthin, toyocamycin, and nanaomycin were found to strongly bind with GRP78 and possess the binding affinities of -8.4, -8.9, and -8.7 kcal/mol, respectively. In addition, these compounds interacted with key residues of GRP78 and have several amino acid residues interaction in common with the cocrystal ligand (ATP). Based on physicochemical parameters and ADME evaluations, these compounds were found to have good drug-like properties. These compounds could be used as possible GRP78 inhibitors in the fight against cancers. Albeit, exhaustive experimental studies would be required to confirm the findings described here.