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



Aisha Elaimi1,2, Hanadi M Baeissa3, Abdulrahman Almutairi4, Rashed Ahmed Alniwaider4, Abulkaliq Munawir Alanazi5, Ahmed Shaker Naga6, Kadhem Juma Alkhenaizi7 & Qamre Alam7*



1Department of Medical Laboratory Technology, College of Applied Medical Science, King Abdulaziz University, Jeddah, Saudi Arabia; 2Centre of Innovation in Personalized Medicine, King Abdulaziz University, Jeddah, Saudi Arabia; 3Department of Biochemistry, College of Science, University of Jeddah, Jeddah, Saudi Arabia; 4Department of Pathology and Laboratory Medicine, King Abdulaziz Medical City, Ministry of National Guard Health Affairs (MNGHA), P.O. Box 22490, Riyadh, Saudi Arabia; 5Department of Respiratory Services, Ministry of National Guard Health Affairs (MNGHA), P.O. Box 22490, Riyadh, Saudi Arabia; 6Clinical Pathology Department, ExpressMed Laboratories, Block, 359, Zinj, Kingdom of Bahrain; 7Molecular Genomics and Precision Medicine Department, ExpressMed laboratories, Block, 359, Zinj, Kingdom of Bahrain; *Corresponding author



Aisha Elaimi - Email: aelaimi@kau.edu.sa

Hanadi M Baeissa - Email: hmbaeissa@uj.edu.sa

Abdulrahman Almutairi - Email: almuitiriab@ngha.med.sa

Rashed Ahmed Alniwaider - Email: alniwaiderra@ngha.med.sa

Abulkaliq Munawir Alanazi - Email: alanaziab33@ngha.med.sa

Ahmed Shaker Naga - Email: ahmed.naga@expressmedlabs.com

Kadhem Juma Alkhenaizi - Email: kalkhenaizi@expressmedlabs.com

Qamre Alam - Email: qamrealam@expressmedlabs.com, alamqa2022@gmail.com


Article Type

Research Article



Received January 1, 2023; Revised January 30, 2023; Accepted January 31, 2023, Published January 31, 2023



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.



Cancer, GRP78, invasion, metastasis, and natural compounds        



Elaimi et al. Bioinformation 19(1): 39-42 (2023)


Edited by

P Kangueane






Biomedical Informatics



This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.