De-novo Design of Some New Lead Compounds as Dipeptidyl Peptidase-IV Inhibitors
Abstract
The use of dipeptidyl peptidase-IV (DPP-IV) inhibitors has been an established practice in the management of type-2 diabetes mellitus in recent years. The present study undertakes De-novo design protocol for the exploration of some new lead compounds which can further be optimized for their development as DPP-IV inhibitors. The e-lea3d drug design pipeline was used to “grow†the molecules inside the active site of DPP-IV and molecular docking results were used for the filtration of compounds with important binding interactions.
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References
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2. Douguet D, e-LEA3D: a computational-aided drug design web server, Nucleic Acids Res, 2010, 38, W615-621.
3. Korb O, Stützle T, Exner TE, Empirical scoring functions for advanced protein-ligand docking with Plants, JCIM, 2009, 49(1), 84-96.
4. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE, The Protein Data Bank, Nucleic Acids Res, 2000, 28, 235-242.
5. Krieger E, Joo K, Lee J, Lee J, Raman S, Thompson J, Tyka M, Baker D, Karplus K, Improving physical realism, stereochemistry, and side-chain accuracy in homology modeling: Four approaches that performed well in CASP8, Proteins, 2009, 77 (9),114-22.
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How to Cite
1.
Ghode P, Jain S. De-novo Design of Some New Lead Compounds as Dipeptidyl Peptidase-IV Inhibitors. JDDT [Internet]. 22Dec.2017 [cited 18Apr.2024];7(7):165-7. Available from: https://jddtonline.info/index.php/jddt/article/view/1621
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Research
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