MOLECULAR DOCKING STUDIES ON THIADIAZOLE DERIVATIVES AS PROTEIN KINASE INHIBITORS


D. Sivakumar, G. Geetha

Abstract


Objective: In the present study, a novel series of 1, 3, 4-thiadiazole derivatives were docked against the mycobacterium tuberculosis protein kinase G. 1, 3, 4–thiadiazole derivatives with a modified primary amine group at 5th position were used for docking studies.

Methods: The three-dimensional structure of the protein was obtained from PDB, and its active sites were predicted. The structures of all the compounds were drawn using chemdraw software version 8.0. The docking studies were done by using schrödinger software against the enzyme protein kinase G. Totally eighteen compounds was synthesized based on glide score

Results: In this Docking study the thiadiazole analogues were showing good binding energy. The amino acids residues GLU588, SER412, GLY410 and GLU 628 in the kinase domain active site form hydrogen bonds with the ligand.

Conclusion: The compounds D34, D16, D7, D25, D15, and D27 showed better interaction with protein kinase G (pknG) more than the other drug molecules


Keywords


Thiadiazole derivatives, molecular docking, Schroodinger software, ligand binding energy, protein kinase G enzyme, mycobacterium tuberculosis

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References


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About this article

Title

MOLECULAR DOCKING STUDIES ON THIADIAZOLE DERIVATIVES AS PROTEIN KINASE INHIBITORS

Keywords

Thiadiazole derivatives, molecular docking, Schroodinger software, ligand binding energy, protein kinase G enzyme, mycobacterium tuberculosis

DOI

10.22159/ijpps.2018v10i12.28948

Date

01-12-2018

Additional Links

Manuscript Submission

Journal

International Journal of Pharmacy and Pharmaceutical Sciences
Vol 10, Issue 12, 2018 Page: 70-74

Online ISSN

0975-1491

Authors & Affiliations

D. Sivakumar
PPG College of Pharmacy, Saravanampatti, Coimbatore, Tamilnadu, PSG College of Pharmacy, Peelamedu, Coimbatore, Tamilnadu
India

G. Geetha
PPG College of Pharmacy, Saravanampatti, Coimbatore, Tamilnadu, PSG College of Pharmacy, Peelamedu, Coimbatore, Tamilnadu


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