Author(s):
Jees Mariya K Babu, Arathi K N, Lakshmi S, Sanzeera V P, Swetha S, Gayathri H, Lakshminarayanan B
Email(s):
blnrxpharma@gmail.com
DOI:
10.52711/2231-5659.2024.00055 
Address:
Jees Mariya K Babu, Arathi K N, Lakshmi S, Sanzeera V P, Swetha S, Gayathri H, Lakshminarayanan B*
Department of Pharmaceutical Chemistry, Sanjo College of Pharmaceutical Studies, Vellapara, Palakkad, Kerala.
*Corresponding Author
Published In:
Volume - 14,
Issue - 4,
Year - 2024
ABSTRACT:
Thiazole and its derivatives constitute a highly potent class of compounds known for their antidiabetic, antiviral, antitubercular, and anti-inflammatory properties, among other benefits. This study aims to assess the binding interactions between the protein (PDB ID: 4GQR) and various thiazole derivatives. Using computer-aided drug design, we created 52 thiazole compounds and predicted their effectiveness compared to the reference drug acarbose. The target protein for the in-silico analysis was Human Pancreatic Alpha-Amylase in complex with myricetin. Among these compounds, T13 exhibited a binding energy of -65.4933, indicating superior antidiabetic potential compared to acarbose, as demonstrated by molecular docking experiments. Our computational findings provide insightful data on the interactions between thiazole derivatives and the 4GQR protein, suggesting these compounds as promising candidates for antidiabetic drug development.
Cite this article:
Jees Mariya K Babu, Arathi K N, Lakshmi S, Sanzeera V P, Swetha S, Gayathri H, Lakshminarayanan B. Computational Assessment of Thiazole Derivatives as Potential Antidiabetic Agents through Molecular Docking Studies. Asian Journal of Research in Pharmaceutical Sciences. 2024; 14(4):345-2. doi: 10.52711/2231-5659.2024.00055
Cite(Electronic):
Jees Mariya K Babu, Arathi K N, Lakshmi S, Sanzeera V P, Swetha S, Gayathri H, Lakshminarayanan B. Computational Assessment of Thiazole Derivatives as Potential Antidiabetic Agents through Molecular Docking Studies. Asian Journal of Research in Pharmaceutical Sciences. 2024; 14(4):345-2. doi: 10.52711/2231-5659.2024.00055 Available on: https://ajpsonline.com/AbstractView.aspx?PID=2024-14-4-3
REFERENCE:
1. Akram TK, Hisham MD. Diabetes mellitus: The epidemic of the century. World J Diabetes. 2015; 6(6):850–867. doi:10.4239/wjd.v6.i6.850
2. Hong sun, Pouya s, Suvi k, Mortiz P, Katherine O, Bruce BD et al. IDF Diabetes Atlas: Global, regional and country-level diabetes prevalence estimates for 2021 and projections for 2045. Diabetes Res Clin Pract. 2022; 183:109119. doi: 10.1016/j.di abres.2021.109119
3. Si-sheng O, Jun-yan LU, Xiang-qian K, Zhong-jie L, Cheng L, Hualiang J. Computational drug discovery. Acta Pharmacol Sin. 2012; 33:1131–1140. doi:10.1038/ aps.2012.109.
4. Wenbo Y, Alexander D M. Computer-aided drug design methods. Methods Mol Biol. 2018; 1520:85–106. doi: 10.1007/978-1-4939-6634-9_5.
5. Francesca S, Ilenia G, Jason C C. Use of molecular docking computational tools in drug discovery. Prog Med Chem. 2021:60:273-343. doi:10.1016/bs.pmch.2021.01.004.
6. Bayu A, Nur R, Mochammad A F, Hiroki T, Antonius H C, Arif F et al. Synthesis, α-Glucosidase Inhibitory Activity and Molecular Docking Study of Chalcone Derivatives Bearing a 1H-1, 2, 3-Triazole Unit. Chem. Pharm. Bull. 2023; 7:342-348. doi:10.1248/ cpb.c22-00844.
7. Duong NT, Nguyen DT, Mai XT, Dinh TV, Nguyen NT. Design, synthesis, molecular docking study and molecular dynamics simulation of new coumarin-pyrimidine hybrid compounds having anticancer and antidiabetic activity. Med Chem Res. 2023; 32:1143–1162.doi:10.1007/s00044-023-03060-8.
8. Ishan IP, Dhrubo JS, Ashish DP, Umang S, Mehul P, Archana N. et al. Molecular Docking, Synthesis and Biological Evaluation of Sulphonylureas/Guanidine Derivatives as Promising Antidiabetic Agent. Curr Drug Discov Technol. 2018; 4:315-325.doi: 10.2174/1570163814666171002102904.
9. Edward A K, Mai A B, Yulia O, Julie V E, Torey A, Julie B et al. Synthesis and Evaluation of the 2-Aminothiazoles as Anti-Tubercular Agents. PLoS One. 2016; 11(5):e0155209. doi: 10.1371/journal.pone.0155209.
10. Sabina Y, Venkatesan J. Thiazolidinediones and PPAR orchestra as antidiabetic agents: From past to present. Eur J Med Chem.2017:126; 879-893. doi: 10.1016/j.ejmech.2016.1 2.020.
11. Gopal L K, Ashok K D, Waquar A, Paranjeeet K, Manish V, Amit M, et al. A Retrospect Study on Thiazole Derivatives as the Potential Antidiabetic Agents in Drug Discovery and Developments. Curr Drug Discov Technol. 2018; 15(3):163-177. doi:10.2174/15701 63814666170915134018
12. Pragati K, Shashi P. 1, 3-Thiazole Derivatives as a Promising Scaffold in Medicinal Chemistry: A Recent Overview. Antiinflamm Antiallergy Agents Med Chem. 2023; 22(3):133-163. doi: 10.2174/0118715230276678231102150158
13. Leslie KW, Chunmin Li, Stephen GW, Gary DB. Order and disorder: differential structural impacts of myricetin and ethyl caffeate on human amylase, an antidiabetic target. 2012; 55(22):10177-86. doi: 10.1021/jm301273u.
14. Stephen KB, Helen MB, Jose MD, Zukang F, Justin WF, Brian PH et al. Protein Data Bank: A Comprehensive Review of 3D Structure Holdings and Worldwide Utilization by Researchers, Educators, and Students. Biomol. 2022; 12(10):1425. doi: 10.3390/biom 121014 25.
15. Shafi UK, Nafees A, Lay-Hong C, Rakesh N, Thet TH. Illustrated step by step protocol to perform molecular docking: Human estrogen receptor complex with 4-hydroxytamoxifen as a case study. Prog Drug Discov Biomed Sci 2020; 3(1): a0000054. doi.org/1 0.3687 /pddbs.a0000054.
16. Prasad G J, Mahavir H G, Balaji R A. Software based approaches for drug designing and development: A systematic review on commonly used software and its applications. B-FOPCU. 2017; 55 (2): 203 – 210. doi.org/10.1016/j.bfopcu.2017.10.001.
17. Kai-Cheng H, Yen-Fu C, Shen-Rong L, and Jinn-Moon Y. iGEMDOCK: a graphical environment of enhancing GEMDOCK using pharmacological interactions and post-screening analysis. BMC Bioinformatics. 2011; 12(1): S33. doi.org/10.1186/1471-2105-12-S1-S33.
18. Lili Zhang, Lin Han, Xinmiao Wang, Yu Wei, Jinghui Zheng, Linhua Zhao et al. Exploring the mechanisms underlying the therapeutic effect of Salvia miltiorrhiza in diabetic nephropathy using network pharmacology and molecular docking. Biosci Rep. 2021; 41(6): BSR20203520. doi:10.1042/BSR20203520.
19. Nemala SK, Prava P, Vedula GS. Discovery of Structural Prospects of Novel Bis di Hydro Pyrazole Derivatives as Antitubercular Agents: A Computational Approach. Res J Pharm Tech. 2023; 16(7):3239-44. doi: 10.52711/0974-360X.2023.00532.