Title
Insights from the molecular docking analysis of GRP78 with natural compound inhibitors in the management of cancers
Authors
Aisha Elaimi1,2, Hanadi M Baeissa3, Abdulrahman Almutairi4, Rashed Ahmed Alniwaider4, Abulkaliq Munawir Alanazi5, Ahmed Shaker Naga6, Kadhem Juma Alkhenaizi7 & Qamre Alam7*
Affiliation
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
Date
Received January 1, 2023; Revised January 30, 2023; Accepted January 31, 2023, Published January 31, 2023
Abstract
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.
Keywords
Cancer, GRP78, invasion, metastasis, and natural compounds
Citation
Elaimi et al. Bioinformation 19(1): 39-42 (2023)
Edited by
P Kangueane
ISSN
0973-2063
Publisher
License
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.
