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Pharmaceuticals
Volume 15
Issue 2
10.3390/ph15020195
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Article

Exploring the Natural Compounds in Flavonoids for Their Potential Inhibition of Cancer Therapeutic Target MEK1 Using Computational Methods

by
Wejdan M. AlZahrani
1,
Shareefa A. AlGhamdi
1,2,*,
Torki A. Zughaibi
2,3 and
Mohd Rehan
2,3,*
1
Department of Biochemistry, Faculty of Sciences, King Abdulaziz University, Jeddah 21589, Saudi Arabia
2
King Fahd Medical Research Center, King Abdulaziz University, Jeddah 22252, Saudi Arabia
3
Department of Medical Laboratory Sciences, Faculty of Applied Medical Sciences, King Abdulaziz University, Jeddah 21589, Saudi Arabia
*
Authors to whom correspondence should be addressed.
Pharmaceuticals 2022, 15(2), 195; https://doi.org/10.3390/ph15020195
Submission received: 8 December 2021 / Revised: 23 January 2022 / Accepted: 31 January 2022 / Published: 3 February 2022
(This article belongs to the Special Issue Computational Methods in the Design of Anticancer Drugs)
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Abstract

The Mitogen-Activated Protein Kinase (MAPK) signaling pathway plays an important role in cancer cell proliferation and survival. MAPKs’ protein kinases MEK1/2 serve as important targets in drug designing against cancer. The natural compounds’ flavonoids are known for their anticancer activity. This study aims to explore flavonoids for their inhibition ability, targeting MEK1 using virtual screening, molecular docking, ADMET prediction, and molecular dynamics (MD) simulations. Flavonoids (n = 1289) were virtually screened using molecular docking and have revealed possible inhibitors of MEK1. The top five scoring flavonoids based on binding affinity (highest score for MEK1 is −10.8 kcal/mol) have been selected for further protein–ligand interaction analysis. Lipinski’s rule (drug-likeness) and absorption, distribution, metabolism, excretion, and toxicity predictions were followed to find a good balance of potency. The selected flavonoids of MEK1 have been refined with 30 (ns) molecular dynamics (MD) simulation. The five selected flavonoids are strongly suggested to be promising potent inhibitors for drug development as anticancer therapeutics of the therapeutic target MEK1.
Keywords: MEK1; flavonoids; virtual screening; molecular docking; ADMET; molecular dynamic (MD) simulation MEK1; flavonoids; virtual screening; molecular docking; ADMET; molecular dynamic (MD) simulation

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MDPI and ACS Style

AlZahrani, W.M.; AlGhamdi, S.A.; Zughaibi, T.A.; Rehan, M. Exploring the Natural Compounds in Flavonoids for Their Potential Inhibition of Cancer Therapeutic Target MEK1 Using Computational Methods. Pharmaceuticals 2022, 15, 195. https://doi.org/10.3390/ph15020195

AMA Style

AlZahrani WM, AlGhamdi SA, Zughaibi TA, Rehan M. Exploring the Natural Compounds in Flavonoids for Their Potential Inhibition of Cancer Therapeutic Target MEK1 Using Computational Methods. Pharmaceuticals. 2022; 15(2):195. https://doi.org/10.3390/ph15020195

Chicago/Turabian Style

AlZahrani, Wejdan M., Shareefa A. AlGhamdi, Torki A. Zughaibi, and Mohd Rehan. 2022. "Exploring the Natural Compounds in Flavonoids for Their Potential Inhibition of Cancer Therapeutic Target MEK1 Using Computational Methods" Pharmaceuticals 15, no. 2: 195. https://doi.org/10.3390/ph15020195

APA Style

AlZahrani, W. M., AlGhamdi, S. A., Zughaibi, T. A., & Rehan, M. (2022). Exploring the Natural Compounds in Flavonoids for Their Potential Inhibition of Cancer Therapeutic Target MEK1 Using Computational Methods. Pharmaceuticals, 15(2), 195. https://doi.org/10.3390/ph15020195

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