IN SILICO DOCKING ANALYSIS OF YOHIMBINE ALKALOIDS FROM CATHARANTHUS ROSEUS AGAINST DENGUE FEVER
Insilico Docking Studies
Objective: In this docking study was performed by the active site of NS2B-NS3 protease with selected plant alkaloids derived from Catharanthus roseus. On the basis of docking results, out of the nine alkaloids yohimbine might be considered as the best inhibitors of NS2B-NS3 protease protein.
Methods: Lipinski rule was employed to check the ligand likeliness of the compound. The three-dimensional crystallographic structure of NS2B-NS3 protease (ID.2FOM) fetched from the protein data bank. The in silico docking studies were performed by “AutoDock version 4.2” software tool.
Results: Yohimbine is having the best binding score (−7.18 Kcal/mol) than the other eight compounds.
Conclusion: Hence, it has been concluded yohimbine as a novel inhibitor for NS2B-NS3 protease in dengue fever.
2. Tiong SH, Looi CY, Hazni H, Arya A, Paydar M, Wong WF, et al. Antidiabetic and antioxidant properties of alkaloids from Catharanthus roseus (L.) G. Don. Molecules 2013;18:9770-84.
3. Yadav AK, Ambasta SK, Prasad SK, Trived MP. In vitro evaluation of anti bacterial property of Catharanthus roseus (Linn.) G. Don. Var. “Rosea” and “Alba”. Int J Pharm Pharm Sci 2018;10:55-8.
4. Sain M, Sharma V. Catharanthus roseus (An anti-cancerous drug yielding plant) a review of potential therapeutic properties Int J Pure App Biosci 2013;1:139-42.
5. Sathiya S, Karthikeyan B, Jaleel CA, Azooz MM, Iqbal M. Antibiogram of Catharanthus roseus extracts. Glob J Mol Sci 2008;3:1-7.
6. Wang Q, Xing S, Pan Q, Yuan F, Zhao J, Tian Y, et al. Development of efficient Catharanthus roseus regeneration and transformation system using Agrobacterium tumefaciens and hypocotyls as explants BMC Biotechnol 2012;12:34.
7. Katiyar N, Nath R. In-silico protein-ligand docking studies against the NS5 methyltransferase protein of dengue virus. J Proteomics Bioinform 2018;11:127-34.
8. Sonagunalan S, Kayalvizhi S, Nageswari In silico Docking Study on Natural Compounds as Novel Inhibitors of Structural Viral Envelope Protein of Dengue Virus Type 4. Int J Sci Eng Technol 2016;4:481-91.
9. Geiss BJ, Stahla H, Hannah AM, Gari HH, Keenan SM. Focus on Flaviviruses: Current and future drug targets. Future Med Chem 2009;1:327.
10. Cragg GM, Newman DJ. Natural products: A continuing source of novel drug leads. Biochim Biophys Acta 2013;1830:3670-95.
11. Stevens AJ, Gahan ME, Mahalingam S, Keller PA. The medicinal chemistry of dengue fever. J Med Chem 2009;52:7911-26.
12. Tomlinson SM, Malmstrom RD, Watowich SJ. New approaches to structure-based discovery of dengue protease inhibitors. Infect Disord Drug Targ 2009;9:327-43.
13. Schüller A, Yin Z, Chia CS, Doan DN, Kim HK, Shang L, et al. Tripeptide inhibitors of dengue and West Nile virus NS2B-NS3 protease. Antiviral Res 2011;92:96-101.
14. Phong WY, Moreland NJ, Lim SP, Wen D, Paradkar PN, Vasudevan SG. Dengue protease activity: The structural integrity and interaction of NS2B with NS3 protease and its potential as a drug target. Biosci Rep 2011;31:399-409.
15. Luo D, Xu T, Watson RP, Scherer-Becker D, Sampath A, Jahnke W, et al. Insights into RNA unwinding and ATP hydrolysis by the Flavivirus NS3 protein. EMBO J 2008;27:3209-19.
16. Raja S, Kathiresan P, Sahu KS. In silico docking analysis of mangrove derived compounds against breast cancer protein (BRCA1). Int Multidiscip Res J 2011;1/1:9-12.
17. Pal S, Helix BD. An In silico drug designing approach to target the BRCA1 protein involved in breast cancer. 2016;6-1:761-765. Shilpi pal Helix 2016;6:761-765.
18. Premila J, Sangeetha R, Vijayalakshmi K. In silico docking analysis of capsaicin alkaloids from red chilli against breast cancer. Int J Curr Res Aca Rev 2017;4:145-57.
19. Nithya G, Ilakkia A, Sakthisekaran D. In silico docking studies on the anti-cancer effect of thymoquinone on interaction with phosphatase and tensin homolog located on chromosome 10q23: A regulator of PI3k/AKT pathway. Asian J Pharm Clin Res 2015;8:192-5.
20. Goodsell DS, Morris GM, Olson AJ. Automated docking of flexible ligands: Applications of auto dock. J Mol Recogn 1996;9:1-5.
21. Ali1 MH, Anwar S, Roy PK, Ashrafuzzaman M. Virtual screening for identification of small lead compound inhibitors of Nipah virus attachment glycoprotein. J Pharmacogenomics Pharmacoproteomics 2018;9:180.
22. Manigandan V, Ramanathan T. In silico docking of mangrove derived ligands against alzheimer’s receptor proteins. Curr Res Neurosci 2014;4:18-24.
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