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In-silico directions on Anti-diabetic and pkSCM Predictions of Novel Guanidinopyrimidines

    Authors

    • Jayaraman Arikrishnan
    • Mannathusamy Gopalakrishnan
    • Srinivasan Pazhamalai
    • Haridoss Manikandan
    • Selvarasu Sekar
    • Panneerselvam Kalaivani

    Department of Chemistry, Annamalai University, Annamalai Nagar, Chidambaram-608002, Tamil Nadu, India

,

Document Type : Research Article

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Abstract

Novel 2-(3-(4-methyl / 4-chlorophenyl)guanidine-1-yl)-4,6-disubstituted phenyl pyrimidine (7) were synthesized by simple condensation between therapeutic chalcone with bioactive biguanide derivatives. It was established by different spectral studies. Furthermore, subject to ADMET prediction using pkSCM server and molecular docking studies against human glucokinase protein (PDB ID: 1V4S) plays an important role in the novel drug development of type 2 diabetes and the synthesized compounds results are compared with currently used FDA approved drug and also the theoretical calculations were performed by DFT method. To learn the compound reactivity; HOMO – LUMO energy-gap, MEP surface and some other properties of the compound 7a were investigated.

Keywords

  • pyrimidine
  • Anti-diabetic
  • ADMET-pkSCM
  • Molecular docking
  • DFT
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European Journal of Molecular & Clinical Medicine
Volume 7, Issue 7
November 2020
Page 6968-6985
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  • Article View: 262
  • PDF Download: 405

APA

Arikrishnan, J., Gopalakrishnan, M., Pazhamalai, S., Manikandan, H., Sekar, S., & Kalaivani, P. (2021). In-silico directions on Anti-diabetic and pkSCM Predictions of Novel Guanidinopyrimidines. European Journal of Molecular & Clinical Medicine, 7(7), 6968-6985.

MLA

Jayaraman Arikrishnan; Mannathusamy Gopalakrishnan; Srinivasan Pazhamalai; Haridoss Manikandan; Selvarasu Sekar; Panneerselvam Kalaivani. "In-silico directions on Anti-diabetic and pkSCM Predictions of Novel Guanidinopyrimidines". European Journal of Molecular & Clinical Medicine, 7, 7, 2021, 6968-6985.

HARVARD

Arikrishnan, J., Gopalakrishnan, M., Pazhamalai, S., Manikandan, H., Sekar, S., Kalaivani, P. (2021). 'In-silico directions on Anti-diabetic and pkSCM Predictions of Novel Guanidinopyrimidines', European Journal of Molecular & Clinical Medicine, 7(7), pp. 6968-6985.

VANCOUVER

Arikrishnan, J., Gopalakrishnan, M., Pazhamalai, S., Manikandan, H., Sekar, S., Kalaivani, P. In-silico directions on Anti-diabetic and pkSCM Predictions of Novel Guanidinopyrimidines. European Journal of Molecular & Clinical Medicine, 2021; 7(7): 6968-6985.

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