STUDY OF MAO-B INHIBITOR ANALOUGES FOR PARKINSON’S DISEASE THROUGH CADD APPROACHES
New derivatives are designed as target directed MAO-B Inhibitors for medical care of the patients for neurodegenerative disorder. Molecular design and estimated pharmacokinetic properties have been evaluated by using Inventus v 1.1 software. The binding mode of the proposed compounds with target protein i.e. 1S2Q was evaluated and the resulting data from docking studies explained that newly designed derivatives have high and better affinity towards target protein. Based on these properties, the binding affinities are used for speeding up drug discovery process by eliminating less potent compounds from synthesis.
Keywords: MAO-B, Inventus, Target protein, Neurodegenerative, Docking.
2. Ooms F. Molecular modeling and computer aided drug design. Examples of their applications in medical chemistry. Current medicinal chemistry, 2000; 7(2):141-158.
3. Song, C. M., Lim, S. J., & Tong, J. C. Recent advances in computer-aided drug design. Briefings in bioinformatics, 2009; 10(5):579-591.
4. Mechanism of neuroprotective action of the anti-parkinson drug rasagiline & its derivatives. Mandel, S., Weinreb, O. Amit, T., Youdim, M. B. Brain Res. Brain Res. Rev.(2005)
5. Marrone TJ, Briggs, and JM, McCammon JA. Structure-based drug design: computational advances. Annual review of pharmacology and toxicology. 1997; 37(1):71-90.
6. Anderson AC. The process of structure-based drug design. Chemistry & biology. 2003; 10(9):787-97.
7. Schneider G, Böhm HJ. Virtual screening and fast automated docking methods. Drug discovery today. 2002; 7(1):64-70.
8. Waszkowycz B. Structure-based approaches to drug design and virtual screening. Current opinion in drug discovery & development. 2002; 5(3):407-13.
9. Toledo-Sherman LM, Chen D. High-throughput virtual screening for drug discovery in parallel. Current opinion in drug discovery & development. 2002; 5(3):414-21.
10. Muegge I, Rarey M. Small molecule docking and scoring. Reviews in computational chemistry. 2001; 17:1-60.
11. Verkhivker GM, Bouzida D, Gehlhaar DK, Rejto PA, Arthurs S, Colson AB, Freer ST, Larson V, Luty BA, Marrone T, Rose PW. Deciphering common failures in molecular docking of ligand-protein complexes. Journal of computer-aided molecular design. 2000; 14(8):731-51.
12. Stahl M, Rarey M. Detailed analysis of scoring functions for virtual screening. Journal of medicinal chemistry. 2001; 44(7):1035-42.
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.
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 4.0 International (CC BY-NC 4.0). 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).