In Silico Molecular Docking of Bioactive Molecules Isolated from Raphia taedigera Seed Oil as Potential Anti-cancer Agen
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ORIGINAL ARTICLE
In Silico Molecular Docking of Bioactive Molecules Isolated from Raphia taedigera Seed Oil as Potential Anti‑cancer Agents Targeting Vascular Endothelial Growth Factor Receptor‑2 Haruna Isiyaku Umar1 · Isaac Olatunde Awonyemi2 · Segun Micheal Abegunde3 · Festus O. Igbe2 · Bushra Siraj4 Received: 12 August 2020 / Accepted: 5 November 2020 © The Tunisian Chemical Society and Springer Nature Switzerland AG 2020
Abstract The role of angiogenesis in cancer pathophysiology cannot be over emphasized as this process aids tumor metastasis via nourishment of nutrient deprived tumors with oxygen and nutrients. Thus, it is pertinent to inhibit this process via the vascular endothelial growth factor receptor 2 (VEGFR-2). Most available anticancer drugs that targets VEGFR-2 exerts promising angiogenic effects but they bare several adverse effects. Hence, the need to uncover novel compounds from plants with less or no toxicity that have high efficacy targeting angiogenesis. In this present work, in silico docking studies was employed to reveal the potentials of bioactive compounds isolated from Raphia taedigera seed oil against VEGFR-2 using axitinib and sorafenib as control. The crystal structure of VEGFR-2 and the compounds were retrieved from protein database and pubchem servers respectively. The compounds were subjected to drug likeness and ADMET screening using Discovery studio 2016 and AdmetSAR server respectively. The docking between the compounds and VEGFR-2 was carried out with the aid of AutoDock Vina and visualization of the molecular interactions were done using PyMOL, LigPlot+ and Protein– ligand interactions profiler’s server. The results showed that 3-Methoxy-2,3-dimethylundec-1-ene scaled through the drug likeness screening. All the compounds show good binding affinities with 4,4,6a,6b,8a,11,11,14b-Octamethyl-1,4,4a,5,6,6a ,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-octadecahydro-2H-picen-3-one having the best binding affinity of -8.9 kcal/mol. The ADMET prediction shows that these compounds are safer than the controls. Conclusively, the in silico study suggests that these compounds could prove to be probable anti-cancer agents but a further study is needed. Keywords Anti-cancer · Raffia taedigera · Anxinib · Sorafenib
1 Introduction Cancer is defined as the uncontrolled propagation and abnormal proliferation of the body’s specific cells and world health organization established cancer as the second
* Haruna Isiyaku Umar [email protected] 1
Central Research Laboratory, The Federal University of Technology, Akure, Nigeria
2
Department of Biochemistry, The Federal University of Technology, Akure, Nigeria
3
Department of Science Technology, The Federal Polytechnic, Ado‑Ekiti, Ekiti State, Nigeria
4
Dr. Zafar H.Zaidi Centre for Proteomics, University of Karachi, Karachi, Pakistan
leading cause of death worldwide, about 9.6 million deaths was reported in 2018 [1]. The process of generating new capillary blood vessels is termed angiogenesis which play important roles in organ developm
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