ORIGINAL ARTICLE
Year : 2023 | Volume
: 14 | Issue : 1 | Page : 18--23
Computational approach in searching for dual action multitarget inhibitors for osteosarcoma
Maria Apriliani Gani1, Ahmad Dzulfikri Nurhan1, Bulan Rhea Kaulika Hadinar Putri1, Andhi Suyatno1, Shakil Ahmed Khan2, Chrismawan Ardianto1, Fedik Abdul Rantam3, Junaidi Khotib1
1 Department of Pharmacy Practice, Faculty of Pharmacy, Universitas Airlangga, Surabaya, Indonesia
2 Laboratorium of Virology and Immunology, Faculty of Veterinary Medicine, Universitas Airlangga, Surabaya, Indonesia
3 Department of Molecular Medicine and Biopharmaceutical Science, School of Convergence Science, Seoul National University, Suwon, South Korea
Correspondence Address:
Prof. Junaidi Khotib
Nanizar Zaman Joenoes Building, Mulyorejo, Surabaya City, East Java 60115
Indonesia
Osteosarcoma is a common primary malignant bone tumor that typically manifests in the second decade of life. This study aimed to identify osteogenic compounds that potentially serve as multitarget inhibitors for osteosarcoma. The study was a molecular docking study of nine Food and Drug Administration-approved compounds with osteogenic properties to the key membrane proteins of osteosarcoma. The ligands used were raloxifene, simvastatin, dexamethasone, risedronate, ibandronate, zoledronic acid, ascorbic acid, alendronate, and β-glycerophosphate, whereas the target proteins used were RET, fibroblast growth factor receptor 1, KIT, PDGFRA, VEGFR1, and VEGFR2. Chem3D version 15.0.0.106 was used for ligand preparation, and AutoDockTools version 1.5.6 was used for protein preparation, whereas molecular docking was conducted using AutoDock Vina. Raloxifene, simvastatin, and dexamethasone had the lowest binding activity to the target proteins. The binding affinity of raloxifene was from −8.4 to −10.0 kcal mol−1, that of simvastatin was −8.3 to −9.2 kcal mol−1, whereas dexamethasone ranged from −6.9 to −9.1 kcal mol−1. Most types of interactions were hydrophobically followed by hydrogen bonding. The current study suggests that raloxifene, simvastatin, and dexamethasone have the potential to act as multitarget inhibitors for osteosarcoma with the ability to induce bone remodeling.
How to cite this article:
Gani MA, Nurhan AD, Hadinar Putri BR, Suyatno A, Khan SA, Ardianto C, Rantam FA, Khotib J. Computational approach in searching for dual action multitarget inhibitors for osteosarcoma.J Adv Pharm Technol Res 2023;14:18-23
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How to cite this URL:
Gani MA, Nurhan AD, Hadinar Putri BR, Suyatno A, Khan SA, Ardianto C, Rantam FA, Khotib J. Computational approach in searching for dual action multitarget inhibitors for osteosarcoma. J Adv Pharm Technol Res [serial online] 2023 [cited 2023 Mar 25 ];14:18-23
Available from: https://www.japtr.org/article.asp?issn=2231-4040;year=2023;volume=14;issue=1;spage=18;epage=23;aulast=Gani;type=0 |
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