title: Interaction of Quercetin of Onion with Axon Guidance Protein Receptor, NRP-1 Plays Important Role in Cancer Treatment: An In Silico Approach.
abstract: Neuropilin-1 (NRP-1) is a transmembrane glycoprotein receptor whose distinct sites bind semaphorins and vascular endothelial growth factor family members to mediate the role of these ligands in neuronal axon guidance and angiogenesis, respectively. Similarly, Eph receptors and ephrin ligands play critical roles in various biological functions, and deregulated activation of Eph/ephrin signaling in humans is thought to lead to tumorigenesis. Therefore, in this paper, an attempt was made to elucidate the inhibition potential of nine bioactive compounds from four different native spices of Bangladesh against this couple of receptors via molecular docking study. The molecular docking study was carried out using Vina docking protocol. Finally, the receptor-ligand interaction analysis was carried out using the Discovery Studio Client package. Quercetin and diosgenin of onion showed favorable binding with NRP-1 with low binding energy of -7.8 and -7.2 kcal/mol, respectively, in comparison with the control inhibitor (-6.1 kcal/mol). The study suggests that ligand interaction with the residues Asp 48, Thr 44, Thr 77, Tyr 81, Trp29, Ile 143 of NRP-1 and Lys 653, Phe 765, Ser 763, Thr 699, Ile 683 of Eph might be critical for the inhibitory activity of these receptors. The study provides evidence for consideration of quercetin and diosgenin of onion as valuable small ligand molecules for targeting NRP-1 receptor in treatment and prevention of neurological disorders as well as cancer.
authors.affiliation: Department of Biochemistry and Molecular Biology, University of Dhaka, Dhaka-1000, Bangladesh.
authors.forename: Tahirah
authors.initials: T
authors.lastname: Yasmin
authors.affiliation: Department of Biochemistry and Molecular Biology, University of Dhaka, Dhaka-1000, Bangladesh.
authors.forename: Mohammad Tuhin
authors.initials: MT
authors.lastname: Ali
authors.affiliation: Department of Biochemistry and Molecular Biology, University of Dhaka, Dhaka-1000, Bangladesh.
authors.forename: Shaila
authors.initials: S
authors.lastname: Haque
authors.affiliation: Department of Biochemistry and Molecular Biology, University of Dhaka, Dhaka-1000, Bangladesh. mahmudbio1480@du.ac.bd.
authors.forename: Mahmud
authors.initials: M
authors.lastname: Hossain
mesh_terms: D000818:Animals; D000071437:Axon Guidance; D006801:Humans; D062105:Molecular Docking Simulation; D009369:Neoplasms / Q000378:metabolism*; D039942:Neuropilin-1 / Q000378:metabolism*; D019697:Onions / Q000737:chemistry*; D011794:Quercetin; D036082:Receptor, EphA1 / Q000378:metabolism; D015398:Signal Transduction / Q000187:drug effects
chemical_list: D039942:Neuropilin-1; D011794:Quercetin; D036082:Receptor, EphA1
keywords: Axon guidance receptor, neuropilin-1; Cancer; Eph receptor; Molecular docking; Quercetin