Molecular Docking, Synthesis, Characterization and Antimicrobial Evaluation of 5-methylthiazolidine-4-ones


  • Sarmad Saadi Hussein Department of Pharmaceutical Chemistry, Collage of Pharmacy, Mustansiriyah University, Baghdad, Iraq.
  • Karima Fadhil Ali Department of Pharmaceutical Chemistry, Collage of Pharmacy, Mustansiriyah University, Baghdad, Iraq.
  • Fouad Abdulameer Al-Saady Department of Pharmaceutical Chemistry, Collage of Pharmacy, Mustansiriyah University, Baghdad, Iraq.
  • Atheer Atiroğlu Biomedical, Magnetic and Semiconductor Materials Application and Research Center, Sakarya University, Sakarya, Türkiye



Antimicrobial, Antimicrobial resistance, Molecular docking, Thiazolidine-4-one


To overcome the widespread emergence of drug resistant pathological agents, newer treatment options are required to be found urgently. This research aims to design new molecules with antimicrobial activities using computational methods and to synthesize these compounds. The designed structures possessing thiazolidine-4-one heterocyclic moiety were evaluated for their in vitro antibacterial and antifungal activities and were found to exhibit antifungal and antibacterial properties. Molecular docking studies were conducted to examine the potential drug-protein interactions. Molecular characterization by spectral techniques (FT-IR, 13C NMR and 1H NMR) was carried out to confirm the identity of the synthesized compounds.


Darby EM, Trampari E, Siasat P, Gaya MS, Alav I, Webber MA, et al. Molecular mechanisms of antibiotic resistance revisited. Nat Rev Microbiol. 2023;21(5):280–95. DOI:

Hegemann JD, Birkelbach J, Walesch S, Müller R. Current developments in antibiotic discovery. EMBO Rep. 2023;24(1). DOI:

Murray CJL, Ikuta KS, Sharara F, Swetschinski L, Robles Aguilar G, Gray A, et al. Global burden of bacterial antimicrobial resistance in 2019: a systematic analysis. The Lancet. 2022;399(10325):629–55. DOI:

Chen L, Yu L, Gao L. Potent antibiotic design via guided search from antibacterial activity evaluations. Bioinformatics. 2023;39(2). DOI:

Stoyanova R, Katzberger PM, Komissarov L, Khadhraoui A, Sach-Peltason L, Groebke Zbinden K, et al. Computational Predictions of Nonclinical Pharmacokinetics at the Drug Design Stage. J Chem Inf Model. 2023;63(2):442–58. DOI:

Wang M, Wang Z, Sun H, Wang J, Shen C, Weng G, et al. Deep learning approaches for de novo drug design: An overview. Curr Opin Struct Biol. 2022;72:135–44. DOI:

Sivula T, Yetukuri L, Kalliokoski T, Käsnänen H, Poso A, Pöhner I. Machine Learning-Boosted Docking Enables the Efficient Structure-Based Virtual Screening of Giga-Scale Enumerated Chemical Libraries. Cambridge; 2023. DOI:

Chawla A, Patial B, Sharma R, Akhter R, Sharma P, Kumar R. A Review on Anti-Cancer Activity of Benzopyrazole and Thiazolidine-4-One Nucleus. International Journal for Research in Applied Sciences and Biotechnology. 2022;9(3):166–74.

Desai NC, Shah KN, Dave BP, Khedkar VM. Design, Synthesis, Antimicrobial Activity and Molecular docking Studies of Pyridine Based Thiazolidine-4-one and Its 5-Arylidene Derivatives. Analytical Chemistry Letters. 2022;12(5):639–54. DOI:

Khalaf MH, Rasheed MK. Synthesis, identification and antimicrobial activity of thiazolidine-4-one and imidazolidine-4-one derived from 4,4-Methylenedianiline. Int J Health Sci (Qassim). 2022;6(S3):6425–37. DOI:

Ullah H, Uddin I, Rahim F, Khan F, Sobia, Taha M, et al. In vitro α-glucosidase and α-amylase inhibitory potential and molecular docking studies of benzohydrazide based imines and thiazolidine-4-one derivatives. J Mol Struct. 2022;1251:132058. DOI:

Soni HI, Patel NB, Parmar RB, Chan-Bacab MJ, Rivera G. Microwave Irradiated Synthesis of Pyrimidine Containing, Thiazolidin-4- ones: Antimicrobial, Anti-Tuberculosis, Antimalarial and Anti-Protozoa Evaluation. Lett Org Chem. 2022;19(9):731–8. DOI:

Vasincu IM, Apotrosoaei M, Constantin S, Butnaru M, Vereștiuc L, Lupușoru CE, et al. New ibuprofen derivatives with thiazolidine-4-one scaffold with improved pharmaco-toxicological profile. BMC Pharmacol Toxicol. 2021;22(1):10. DOI:

Trotsko N. Antitubercular properties of thiazolidin-4-ones – A review. Eur J Med Chem. 2021;215:113266. DOI:

İsaoğlu M, Cesur N. Synthesis, Characterization and Antiviral Activities of Some Novel 4-Thiazolidinones Derived from Imidazo[2,1-b][1,3]thiazole-5-carbohydrazide Hydrazones. Anatolian Journal of Biology. 2020;1:22–30.

Dawood ZA, Khalid FD, Hameed AS. Synthesis, radical scavenging activity, antibacterial activity and molecular docking of a new thiazolidine-4-one and 1,3,4 oxadiazole derivatives of tolfenamic acid. Teikyo Medical Journal. 2022;45(2):5017–31.

Yamsani N, Sundararajan R. Design, In-Silico Studies, Synthesis, Characterization, and Anticonvulsant Activities of Novel Thiazolidin-4-One Substituted Thiazole Derivatives. Biointerface Res Appl Chem. 2022;13(4):366. DOI:

Sahiba N, Sethiya A, Soni J, Agarwal DK, Agarwal S. Saturated Five-Membered Thiazolidines and Their Derivatives: From Synthesis to Biological Applications. Top Curr Chem. 2020;378(2):34. DOI:

Mech D, Kurowska A, Trotsko N. The Bioactivity of Thiazolidin-4-Ones: A Short Review of the Most Recent Studies. Int J Mol Sci. 2021;22(21):11533. DOI:

Ismaeel S, Mahdi MF, Abdrazik BM. Design, Synthesis and Antibacterial Study of New Agents Having 4-Thiazolidinone Pharmacophore. Egypt J Chem. 2020;63(7):2592–603.

Mahdi MF, Rauf AMR, Kadhim FA. Design, Synthesis and Acute Anti-Inflammatory Evaluation of New Non-Steroidal Anti-Inflammatory Agents Having 4-Thiazolidinone Pharmacophore. Journal of Natural Sciences Research. 2015;5(6):21–8.

Pazos M, Vollmer W. Regulation and function of class A Penicillin-binding proteins. Curr Opin Microbiol. 2021;60:80–7. DOI:

Odiba AS, Durojaye OA, Ezeonu IM, Mgbeahuruike AC, Nwanguma BC. A New Variant of Mutational and Polymorphic Signatures in the ERG11 Gene of Fluconazole-Resistant Candida albicans. Infect Drug Resist. 2022;Volume 15:3111–33. DOI:




How to Cite

Hussein, S. S., Ali, K. F. ., Al-Saady, F. A., & Atheer Atiroğlu. (2024). Molecular Docking, Synthesis, Characterization and Antimicrobial Evaluation of 5-methylthiazolidine-4-ones. Al Mustansiriyah Journal of Pharmaceutical Sciences, 24(2), 163–177.