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2022 Volume 13 Issue 2

Structure-based Multi-targeted Molecular Docking and Molecular Dynamic Simulation Analysis to Identify Potential Inhibitors against Ovarian Cancer


Abstract

Ovarian Cancer (OC) is among the most prevalent cancers in females. OC is one of the deadliest and worst prognosis diseases. Currently, there are no approved OC screening tests or early detection methods. Hence, new screening, prevention, and early detection strategies are still highly demanded. Plant compounds have recently become increasingly important in developing new, effective, and affordable anti-cancer drugs. To investigate the protein-ligand interaction, molecular docking was used with the Molecular Operating Environment (MOE) tool to find the best inhibitor for the target proteins. Compound spatial affinity for the active sites of the NY-ESO-1, RUNX3, and UBE2Q1 proteins was calculated using molecular docking. ADMET analysis was used to determine the drug-likeness of the selected compounds, while MD simulation and MMGBSA/MMPBSA experiments were used to further understand the binding behaviors. Pre-clinical tests can help confirm the validity of our in silico studies and determine whether the compound can be used as an anti-cancer drug to treat OC.


How to cite this article
Vancouver
Aloufi BH. Structure-based Multi-targeted Molecular Docking and Molecular Dynamic Simulation Analysis to Identify Potential Inhibitors against Ovarian Cancer. J Biochem Technol. 2022;13(2):29-39. https://doi.org/10.51847/b1KFmETha6
APA
Aloufi, B. H. (2022). Structure-based Multi-targeted Molecular Docking and Molecular Dynamic Simulation Analysis to Identify Potential Inhibitors against Ovarian Cancer. Journal of Biochemical Technology, 13(2), 29-39. https://doi.org/10.51847/b1KFmETha6
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JOURNAL OF BIOCHEMICAL TECHNOLOGY
JOURNAL OF BIOCHEMICAL TECHNOLOGY
Journal of Biochemical Technology is a double-blind peer reviewed International Journal published by the Deniz Publication on behalf of the Biochemical Technology Society, a Registered Charity Organization from India

AREA OF INTEREST
AREA OF INTEREST
new advances in enzymatic and protein mechanims; applied molecular genetics and biotechnology; genomics and proteomics; metabolic; medical, environmental, food and agro biotechnology.

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Journal Of Biochemical Technology Provides A Medium For The Rapid Publication Of Full-Length Articles, Mini-Reviews Of New And Emerging Products And Short Communications On All Aspects Of ...

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This journal provides immediate open access to its content on the principle that making research freely available to the public supports a greater global exchange of knowledge. Keywords include, Biochemical Research: Endo/exocytosis, Trafficking, Membrane Biology, Cell Migration, Cell-Matrix Organelle Biogenesis, Cytoskeleton Proteolysis, Cell Death, Cell Cycle, Cancer, Cell Growth/Death, Differentiation, Drug Targets, Gene Therapy, Models of Disease, Proteomics, Stem Cells, Bioenergetics, Mitochondria, Free Radicals, Redox Signaling, Ion Transport/Channels, Oxidative