Research Article | Volume 9, Supplement 1, September, 2021
Molecular docking of active compounds from Phoenix pusilla root extract against antidiabetic and anti-inflammatory drug targets
Phoenix pusilla is a stemless plant found in India and Srilanka belonging to arecaceae family, commonly called as small date palm. Small date palm found to have folklore medicinal value but it is underutilized. Hence, in this present study, antidiabetic and anti-inflammatory activity of active compounds from P. pusilla root ethanol extract were assessed using in silico tools. Two antidiabetic and two anti-inflammatory protein targets were chosen for the docking study. The lead molecules were also assessed for drug likeliness properties using molinspiration. Eight ligands were selected from the results of GC-MS chromatogram of P. pusilla root ethanol extract. Docking was carried using igemdock and autodock software. From igemdock results, it was observed that among the eight compounds chosen, vanillic acid showed high binding efficiency with all the four target proteins. The binding energy of vanillic acid observed against alpha amylase and alpha glucosidase were −65.52 and −61.63, respectively. Similarly, the binding energy against Interleukin 6 and tumour necrosis factor alpha were −62.116 and −78.0683, respectively. Phoenix pusilla root could be utilized as a source for vanillic acid and also as an antidiabetic and anti-inflammatory agent.
Saravanan V, Venkatraman A, Mohideen HS. Molecular docking of active compounds from Phoenix pusilla root extract against antidiabetic and anti-inflammatory drug targets. J Appl Biol Biotech. 2021;9(S1):26–30.
1.Sudhersan C. Introduction of a multipurpose palm, Phoenix pusilla, in Kuwait. Palms 2004;48(4):191-6. | |
2. Envis Centre on Medicinal Plants. Available via http://envis.frlht.org/ (Accessed 23 November 2020). | |
3. Encyclopedia of Ayurvedic Medicinal Plants. Available via https:// www.indianmedicinalplants.info/medicinal-plants/LIST-OF-250- AYURVEDIC-MEDICINAL-PLANTS.html (Accessed 23 November 2020). | |
4. Kumar DS, Prabhakar VS. Heart disease in ayurveda III a historical perspective. Bull Indian Inst Hist Med Hyderabad 1989;19(2):81-110. | |
5. Shoichet BK, McGovern SL, Wei B, Irwin JJ. Lead discovery using molecular docking. Curr Opin Chem Biol 2002;6(4):439-46. https://doi.org/10.1016/S1367-5931(02)00339-3 | |
6. Holt PA, Chaires JB, Trent JO. Molecular docking of intercalators and groove-binders to nucleic acids using autodock and surflex. J Chem Inf Model. 2008;48(8):1602-15. https://doi.org/10.1021/ci800063v | |
7. Lagunin AA, Goel RK, Gawande DY, Pahwa P, Gloriozova TA, Dmitriev AV, et al. Chemo- and bioinformatics resources for in silico drug discovery from medicinal plants beyond their traditional use: a critical review. Nat Prod Rep 2014;31(11):1585-611. https://doi.org/10.1039/C4NP00068D | |
8. Tiwari SP, Srivastava R, Singh CS, Shukla K, Singh RK, Singh P, et al. Amylases: an overview with special reference to alpha amylase. J Global Biosci 2015;4(1):1886-1901. | |
9. Kumari A, Singh S. Kayastha AM. α-amylase: general properties, mechanism and biotechnological application-a review. Curr Biotechnol 2012;1(1):98-197. https://doi.org/10.2174/2211550111201010098 | |
10. Alqahtani AS, Hidayathulla S, Rehman MT, ElGamal AA, AlMassarani S, Razmovski-Naumovski V, et al. Alpha-amylase and alpha-glucosidase enzyme inhibition and antioxidant potential of 3-oxolupenal and katononic acid isolated from Nuxia oppositifolia. Biomolecules. 2019;10(1):1-19. https://doi.org/10.3390/biom10010061 | |
11. Jones SA, Takeuchi T, Aletaha D, Smolen J, Choy EH, McInnes I. Interleukin 6: the biology behind the therapy. Considerations Med 2018;2:2-6. https://doi.org/10.1136/conmed-2018-000005 | |
12. Dong Y, Dekens DW, Deyn PPD, Naude PJW, Eisel ULM. Targeting of tumor necrosis factor alpha receptors as a therapeutic strategy for neurodegenerative disorders. Antibodies 2015;4(4):369-408. https://doi.org/10.3390/antib4040369 | |
13. Ferreira LG, Santos RND, Oliva G, Andricopulo AD. Molecular docking and structure-based drug design strategies. Molecules. 2015;20(7):13384-421. https://doi.org/10.3390/molecules200713384 | |
14. Paramashivam SK, Elayaperumal K, Natarajan BB, Ramamoorthy MD, Balasubramanian S, Dhiraviam KN. In silico pharmacokinetic and molecular docking studies of small molecules derived from Indigofera aspalathoides Vahl targeting receptor tyrosine kinases. Bioinformation 2015;11(2):73-84. https://doi.org/10.6026/97320630011073 | |
15. Murugan KK, Poojari CC, Ryavalad C, Lakshmikantha RY, Satwadi PR, Vittal RR, et al. Antidiabetic activity of endophytic fungi, penicillium species of Tabebuia argentea; in silico and experimental analysis. Res J Phytochem 2017;11(2):90-110. https://doi.org/10.3923/rjphyto.2017.90.110 | |
16. Ganeshpurkar A, Saluja A. In silico interaction of rutin with some immunomodulatory targets: a docking analysis. Indian J Biochem Biophys. 2018;55(2):88-94. | |
17. Chang WC, Wu JS, Chen CW, Kuo PL, Chien HM, Wang YT, et al. Protective effect of vanillic acid against hyperinsulinemia, hyperglycemia and hyperlipidemia via alleviating hepatic insulin resistance and inflammation in high-fat diet (HFD)-fed rats. Nutrients 2015;7(12):9946-59. https://doi.org/10.3390/nu7125514 | |
18. Asif M, Saleem M, Yousaf S, Saadullah M, Zafar M, Khan RU, et al. Antidiabetic activity of aqueous extract of Sigesbeckia orientalis (St. Paul's Wort) in alloxan-induced diabetes model. Braz J Pharm Sci 2019;55:1-10. https://doi.org/10.1590/s2175-97902019000218408 | |
19. Bouhlali EDT, Hmidani A, Bourkhis B, Khouya T, Ramchoun M, Filali-Zegzouti Y, et al. Phenolic profile and anti-inflammatory activity of four Moroccan date (Phoenix dactylifera L.) seed varieties. Heliyon 2020;6(2):1-10. | |
20. Oberoi S, Kansra P. Economic menace of diabetes in India: a systematic review. Int J Diabetes Dev Ctries 2020; 40:1-12. https://doi.org/10.1007/s13410-020-00838-z | |
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