De-novo Design of Some New Lead Compounds as Dipeptidyl Peptidase-IV Inhibitors
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 â€œgrowâ€ the molecules inside the active site of DPP-IV and molecular docking results were used for the filtration of compounds with important binding interactions.
2. Douguet D, e-LEA3D: a computational-aided drug design web server, Nucleic Acids Res, 2010, 38, W615-621.
3. Korb O, StÃ¼tzle 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.
Authors who publish with this journal agree to the following terms:
- Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported License. that allows others to share the work with an acknowledgment of the work's authorship and initial publication in this journal.
- Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgment of its initial publication in this journal.
- Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges, as well as earlier and greater citation of published work (See The Effect of Open Access).