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2018 | OriginalPaper | Buchkapitel

Pharmacophore Modeling and Docking Studies of SNCA Receptor with Some Active Phytocompounds from Selected Ayurvedic Medicinal Plants Known for their CNS Activity

verfasst von : Preenon Bagchi, M. Anuradha, Ajit Kar

Erschienen in: Information Systems Design and Intelligent Applications

Verlag: Springer Singapore

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Abstract

Neurodegeneration is an alarming problem all over the globe. The significant role of SNCA receptor has been well established in several neurodegenerative disorders including various types of progressive dementia—most commonly in Parkinson’s disorder (PD) and Lewy body dementia. Phytocompounds selected from ayurvedic medicinal plants are thoroughly screened against the SNCA receptor (in silico). The gene receptor responsible for Parkinson’s disorder (PD), SNCA, was taken for this work. Mutated mammalian SNCA implicated as one of the factors responsible for PD was taken from NCBI; templates as retrieved from BLAST were downloaded from PDB. The 3D structure of SNCA was modeled; the 3D structures of phytocompounds (unknown ligands) were taken from various online databases; phytocompounds were virtually screened against the SNCA receptor, and the best ligand was selected.

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Literatur
1.
Zurück zum Zitat Alexander, G.E., (2004), “Biology of Parkinson’s disease: pathogenesis and pathophysiology of a multisystem neurodegenerative disorder”, Dialogues Clin Neurosci., 6(3):259–280. Alexander, G.E., (2004), “Biology of Parkinson’s disease: pathogenesis and pathophysiology of a multisystem neurodegenerative disorder”, Dialogues Clin Neurosci., 6(3):259–280.
2.
Zurück zum Zitat Thomas, B. and Beal, M.F., (2007) “Parkinson’s disease, Human Molecular Genetics”, 2007, 16(2): R183–R194. Thomas, B. and Beal, M.F., (2007) “Parkinson’s disease, Human Molecular Genetics”, 2007, 16(2): R183–R194.
3.
Zurück zum Zitat Saha, A., (2013), “Psychiatric morbidity in Parkinson’s Disease: a case report”, American Journal of Life Sciences, 1(2):27–30. Saha, A., (2013), “Psychiatric morbidity in Parkinson’s Disease: a case report”, American Journal of Life Sciences, 1(2):27–30.
4.
Zurück zum Zitat Djamshidian, A. and Lees, A., (2012), “Impulsive Compulsive Behaviours In Patients With Parkinson’s Disease Treated With Dopamine Agonists”, Focus on Parkinson’s Disease, 23(1):16–21. Djamshidian, A. and Lees, A., (2012), “Impulsive Compulsive Behaviours In Patients With Parkinson’s Disease Treated With Dopamine Agonists”, Focus on Parkinson’s Disease, 23(1):16–21.
5.
Zurück zum Zitat Stacy, M., (2009), “Impulse control disorders in Parkinson’s disease”, F1000 Med Rep. 1: 29. Stacy, M., (2009), “Impulse control disorders in Parkinson’s disease”, F1000 Med Rep. 1: 29.
6.
Zurück zum Zitat Stacy, M., Galpern, W., Samuel, M., Lang, A., (2008), “Impulse control disorders in Parkinson’s disease abstract supplement”, Movement Disorders, 23(9):1332–1351. Stacy, M., Galpern, W., Samuel, M., Lang, A., (2008), “Impulse control disorders in Parkinson’s disease abstract supplement”, Movement Disorders, 23(9):1332–1351.
7.
Zurück zum Zitat Klein, C. and Westenberger, A., (2012), “Genetics of Parkinson’s Disease”, Cold Spring Harb Perspect Med., 2(1):1–15. Klein, C. and Westenberger, A., (2012), “Genetics of Parkinson’s Disease”, Cold Spring Harb Perspect Med., 2(1):1–15.
8.
Zurück zum Zitat Dauer, W. and Przedborski, S., (2003), “Parkinson’s Disease: Mechanisms and Models”, Neuron, 2003, 39:889–909. Dauer, W. and Przedborski, S., (2003), “Parkinson’s Disease: Mechanisms and Models”, Neuron, 2003, 39:889–909.
9.
Zurück zum Zitat Rachakonda, V., Pan, T.H. and Le, W.D., (2004), “Biomarkers of neurodegenerative disorders: How good are they?”, Cell Research, 14:347–358. Rachakonda, V., Pan, T.H. and Le, W.D., (2004), “Biomarkers of neurodegenerative disorders: How good are they?”, Cell Research, 14:347–358.
10.
Zurück zum Zitat George JM (2002). “The synucleins”. Genome Biol. 3 (1): REVIEWS3002. George JM (2002). “The synucleins”. Genome Biol. 3 (1): REVIEWS3002.
11.
Zurück zum Zitat Polymeropoulos MH, Lavedan C, Leroy E, Ide SE, Dehejia A, Dutra A, et al. (1997). “Mutation in the alpha-synuclein gene identified in families with Parkinson’s disease”. Science. 276 (5321): 2045–7. Polymeropoulos MH, Lavedan C, Leroy E, Ide SE, Dehejia A, Dutra A, et al. (1997). “Mutation in the alpha-synuclein gene identified in families with Parkinson’s disease”. Science. 276 (5321): 2045–7.
12.
Zurück zum Zitat Goedert M (July 2001). “Alpha-synuclein and neurodegenerative diseases”. Nat. Rev. Neurosci. 2 (7): 492–501. Goedert M (July 2001). “Alpha-synuclein and neurodegenerative diseases”. Nat. Rev. Neurosci. 2 (7): 492–501.
13.
Zurück zum Zitat Shah, M., Doctoral Thesis, 2013, The cytoskeletal linker protein, Ezrin, inhibits α-synuclein fibrillization and toxicity by a novel mechanism, Freien Universität Berlin. Shah, M., Doctoral Thesis, 2013, The cytoskeletal linker protein, Ezrin, inhibits α-synuclein fibrillization and toxicity by a novel mechanism, Freien Universität Berlin.
14.
Zurück zum Zitat Sali, A. and Blundell, T.L., (1993), “Comparative protein modelling by satisfaction of spatial restraints” J. Mol. Biol., 234:779–815. Sali, A. and Blundell, T.L., (1993), “Comparative protein modelling by satisfaction of spatial restraints” J. Mol. Biol., 234:779–815.
15.
Zurück zum Zitat Laskoswki, R.A., MacArthur, M.W., Moss, D.S. & Thorton, J.M., (1993), “Procheck: a program to check the stereochemical quality of protein structures”, J. Appl. Cryst. 26:283–291. Laskoswki, R.A., MacArthur, M.W., Moss, D.S. & Thorton, J.M., (1993), “Procheck: a program to check the stereochemical quality of protein structures”, J. Appl. Cryst. 26:283–291.
16.
Zurück zum Zitat Schrödinger Suite (2010) Protein Preparation Guide, SiteMap 2.4; Glide version 5.6, LigPrep 2.4, QikProp 3.3, Schrödinger, LLC, New York, NY. Schrödinger Suite (2010) Protein Preparation Guide, SiteMap 2.4; Glide version 5.6, LigPrep 2.4, QikProp 3.3, Schrödinger, LLC, New York, NY.
17.
Zurück zum Zitat Taha MO, Dahabiyeh LA, Bustanji Y, Zalloum H, Saleh S, (2008)Combining Ligand-Based Pharmacophore Modeling, Quantitative Structure-Activity Relationship Analysis and in Silico Screening for the Discovery of New Potent Hormone Sensitive Lipase Inhibitors. J Med Chem 51:6478–6494. Taha MO, Dahabiyeh LA, Bustanji Y, Zalloum H, Saleh S, (2008)Combining Ligand-Based Pharmacophore Modeling, Quantitative Structure-Activity Relationship Analysis and in Silico Screening for the Discovery of New Potent Hormone Sensitive Lipase Inhibitors. J Med Chem 51:6478–6494.
18.
Zurück zum Zitat Singh KhD, Kirubakaran P, Nagarajan S, Sakkiah S, Muthusamy K, Velmurgan D, Jeyakanthan J (2012) Homology modeling, molecular dynamics, e-pharmacophore mapping and docking study of Chikungunya virus nsP2 protease. J Mol Model 18: 39–51. Singh KhD, Kirubakaran P, Nagarajan S, Sakkiah S, Muthusamy K, Velmurgan D, Jeyakanthan J (2012) Homology modeling, molecular dynamics, e-pharmacophore mapping and docking study of Chikungunya virus nsP2 protease. J Mol Model 18: 39–51.
19.
Zurück zum Zitat Duhovny D, Nussinov R, Wolfson HJ, (2002), “Efficient Unbound Docking of Rigid Molecules”, In Gusfield et al., Ed. Proceedings of the 2’nd Workshop on Algorithms in Bioinformatics (WABI) Rome, Italy, Lecture Notes in Computer Science 2452, pp. 185–200, Springer Verlag. Duhovny D, Nussinov R, Wolfson HJ, (2002), “Efficient Unbound Docking of Rigid Molecules”, In Gusfield et al., Ed. Proceedings of the 2’nd Workshop on Algorithms in Bioinformatics (WABI) Rome, Italy, Lecture Notes in Computer Science 2452, pp. 185–200, Springer Verlag.
20.
Zurück zum Zitat Schneidman-Duhovny D, Inbar Y, Nussinov R, Wolfson HJ, (2005), “PatchDock and SymmDock: servers for rigid and symmetric docking”, Nucl. Acids. Res. 33: W363–367. Schneidman-Duhovny D, Inbar Y, Nussinov R, Wolfson HJ, (2005), “PatchDock and SymmDock: servers for rigid and symmetric docking”, Nucl. Acids. Res. 33: W363–367.
21.
Zurück zum Zitat Yu L, Cui J, Padakanti PK, Engel L, Bagchi DP, Kotzbauer PT, and Tua Z, (2012), “Synthesis and in vitro evaluation of α-synuclein ligands”, Bioorg Med Chem., 20(15): 4625–4634. Yu L, Cui J, Padakanti PK, Engel L, Bagchi DP, Kotzbauer PT, and Tua Z, (2012), “Synthesis and in vitro evaluation of α-synuclein ligands”, Bioorg Med Chem., 20(15): 4625–4634.
22.
Zurück zum Zitat Jayaraj RL, Ranjani V, Manigandan K And Elangovan N, (2013), “Insilico Docking Studies To Identify Potent Inhibitors Of Alpha-Synuclein Aggregation In Parkinson Disease”, Asian Journal of Pharmaceutical and Clinical Research, 6(4): 127–131. Jayaraj RL, Ranjani V, Manigandan K And Elangovan N, (2013), “Insilico Docking Studies To Identify Potent Inhibitors Of Alpha-Synuclein Aggregation In Parkinson Disease”, Asian Journal of Pharmaceutical and Clinical Research, 6(4): 127–131.
23.
Zurück zum Zitat Preenon Bagchi, Waheeta Hopper 2011 “Virtual Screening of compounds from Valeriana jatamansi with α-Synuclein” IPCBEE, 5:11–14. Preenon Bagchi, Waheeta Hopper 2011 “Virtual Screening of compounds from Valeriana jatamansi with α-Synuclein” IPCBEE, 5:11–14.
24.
Zurück zum Zitat Preenon Bagchi, Somashekhar. R and Ajit Kar, 2015, “Scope of some Indian medicinal plants in the management of a few neuro-degenerative disorders in-silico: a review”, International Journal of Public Mental Health & Neurosciences, 2(1):41–57. Preenon Bagchi, Somashekhar. R and Ajit Kar, 2015, “Scope of some Indian medicinal plants in the management of a few neuro-degenerative disorders in-silico: a review”, International Journal of Public Mental Health & Neurosciences, 2(1):41–57.
25.
Zurück zum Zitat Preenon Bagchi, Anuradha M, Ajit Kar, 2017, “Ayur-Informatics: Establishing an Ayurvedic Medication for Parkinson’s Disorder” Int’l Journal of Advances in Chemical Engg., & Biological Sciences, 4(1): 21–25. Preenon Bagchi, Anuradha M, Ajit Kar, 2017, “Ayur-Informatics: Establishing an Ayurvedic Medication for Parkinson’s Disorder” Int’l Journal of Advances in Chemical Engg., & Biological Sciences, 4(1): 21–25.
26.
Zurück zum Zitat Bagchi P, Venkatramana DK, Mahesh. M, Somashekhar. R and Kar A, 2014, “Identification of Novel Drug Leads for Receptors Implicated in Migraine from Traditional Ayurvedic Herbs Using in silico and in vitro Methods”, Journal of Neurological Disorders, 2(6):2–6 ISSN: 2329-6895. Bagchi P, Venkatramana DK, Mahesh. M, Somashekhar. R and Kar A, 2014, “Identification of Novel Drug Leads for Receptors Implicated in Migraine from Traditional Ayurvedic Herbs Using in silico and in vitro Methods”, Journal of Neurological Disorders, 2(6):2–6 ISSN: 2329-6895.
Metadaten
Titel
Pharmacophore Modeling and Docking Studies of SNCA Receptor with Some Active Phytocompounds from Selected Ayurvedic Medicinal Plants Known for their CNS Activity
verfasst von
Preenon Bagchi
M. Anuradha
Ajit Kar
Copyright-Jahr
2018
Verlag
Springer Singapore
DOI
https://doi.org/10.1007/978-981-10-7512-4_1