Original Research Article I Volume 6 I Issue 1 I 2019

In silico Molecular Docking Studies of meroditerpenoids of Stypopodium flabelliforme against FOXO1

Rakesh Davella and Estari Mamidala

The American Journal of Science and Medical Research; 6(1); 12-15

DOI:http://dx.doi.org/10.17812/ajsmr613

Abstract:

In spite of the global occurrence of type-2 diabetes mellitus (T2DM) infection and lack of auspicious treatment for Diabetes patients, there are only a few drugs accepted for the managing of infected patients. The objective of this study is the evaluation of Mero-diterpenoid compounds for anti-T2DM activity. In silico anti-T2DM lead prioritization was performed on a set of known compounds from Stypopodium flabelliforme. The energy minimized structures of these molecules were docked into FOXO1. Docking experiments were done using Autodock software for nine compounds docking with FOXO1. In the present study, 9 compounds (Atomarianone-A, flabellinol, flabellinone, Isoepitaondiol, stypodiol, stypoldione, stypoquinonic-acid, stypotriol, taondiol.) were docked into FOXO1 and out of nine, one compound, Flabellinol indicated high binding score (-8.41 kcal/mol) and the residues SER:205,212 TRP:160,209 PHE:197 LYS:200 TYR:165,196 GLY:208 ASN:158 were might play important roles in binding with these compound..

Keywords:

Docking, FOXO1, Stypopodium flabelliforme, Diabetes mellitus

References:

  1.        Orbak R, Simsek S, Orbak Z, Kavrut F, Colak M, et al. (2008) The influence of type-1 diabetes mellitus on dentition and oral health in children and adolescents. Yonsei Med J. 49(3): 357-365.
  2.       Latti BR, Kalburge J V, Birajdar SB, Latti RG (2018) Evaluation of the relationship between dental caries, diabetes mellitus and oral microbiota in diabetics. J Oral Maxillofac Pathol, 22(2): 282.
  3.    Tuomi T, Santoro N, Caprio S, Cai M, Weng J, et al. (2014). The many faces of diabetes: a disease with increasing heterogeneity. Lancet. 383 (9922): 1084-1094.
  4.        Yi B, Huang G, Zhou Z (2016) Different role of zinc transporter 8 between type 1 diabetes mellitus and type 2 diabetes mellitus. J Diabetes Investig, 7(4): 459-465.
  5.       Islam SMS, Alam DS, Wahiduzzaman M, Louis W Niessend, Guenter Froesch. (2015). Clinical characteristics and complications of patients with type 2 diabetes attending an urban hospital in Bangladesh. Diabetes Metab Syndr Clin Res Rev, 9(1): 7-13.
  6.         Berman HM et al. The Protein Data Bank. Nucleic Acids Res. 2000. 28: 235-242.
  7.         Wang Y, Yanli Wang, Jewen Xiao, Tugba O Suzek, Jian Zhang, Jiyao Wang, Stephen H Bryant, PubChem: a public information system for analyzing bioactivities of small molecules. Nucleic Acids Res. 2014; 42: 5, 23-33.
  8.         Qingliang Li, Tiejun Cheng, Yanli Wang, Stephen H Bryant. PubChem as a public resource for drug discovery. Drug Discov Today. 2010 15: 1052;23-24.
  9.         Trott O and Olson A J 2010 AutoDockVina: improving the speed and accuracy of  docking with a new scoring function, efficient optimization and multithreading. J. Comput. Chem. 31 455– 61
  10.    Veeramachaneni GK, Raj KK, Chalasani LM, Annamraju SK, JS B, et al. (2015) Shape based virtual screening and molecular docking towards designing novel pancreatic lipase inhibitors. Bioinformation. 11(12): 535-542....

Article Dates:

Received: 12 December 2019; Accepted: 18 March 2020; Published: 21 March 2020

How To Cite:

http://dx.doi.org/10.17812/ajsmr613 Received : 12 December 2019 Accepted; 18 March 2020 Available online : 21 March 2020

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