Identification of a 2-aminothiazole framework using classical QSAR model targeting chloroquine-sensitive Plasmodium falciparum

Ravindran  Karuppaiyan; Anitha  Gunavel; Kasthuri Bai  Solai; Prabha  Thangavelu

doi:10.26452/ijrps.v15i1.4659

Ravindran Karuppaiyan ⁽¹⁾ , Anitha Gunavel ⁽²⁾ , Kasthuri Bai Solai ⁽³⁾ , Prabha Thangavelu ⁽⁴⁾

(1) Department of Anaesthesiology, Government Medical College and Hospital, Pudukkottai-622004, Tamil Nadu, India, India ,

(2) Coimbatore Medical College, Coimbatore-641018, Tamil Nadu, India, India ,

(3) Department of Anaesthesiology, Government Medical College and Hospital, Pudukkottai-622004, Tamil Nadu, India, India ,

(4) Department of Pharmaceutical Chemistry, Nandha College of Pharmacy, Affiliated with The Tamil Nadu Dr. MGR Medical University-Chennai, Erode-638052, Tamil Nadu, India, India

https://doi.org/10.26452/ijrps.v15i1.4659

Issue
Vol. 15 No. 1 (2024): Volume 15 Issue 1

Keywords:

Plasmodium falciparum, Antimalarial effect, Chloroquine-sensitive strain, 2-aminothiazole framework,, QSARINS

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Abstract

Chloroquine-sensitive Plasmodium falciparum is the most deadly form of human malaria. It is associated with a number of mutations in P. falciparum. Chloroquine-resistant transporter is a protein that serves as a transporter in the parasite's digesting vacuole membrane. In order to combat chloroquine-sensitive P. falciparum strains (NF54), this study employs QSAR modelling to examine possible structural alterations of 2-amino-thiazole derivatives. The traditional QSAR model was built using the PaDEL descriptor via QSARINS software. The model was found to have an internal cross-validation value of Q2loo = 0.7890 and an external validation parameter of RMSE ext = 0.6938. The predicted pIC50 values from the QSAR techniques for the case study chemicals were compared and found to be well fitted to the model and well predicted for the external set of compounds. The outcome demonstrates the value of using the suggested method in the creation of new medication candidates could fill the critical gap in scientific knowledge and open up novel possibilities for pharmaceutical development.

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Authors

Ravindran Karuppaiyan

Department of Anaesthesiology, Government Medical College and Hospital, Pudukkottai-622004, Tamil Nadu, India

Anitha Gunavel

Coimbatore Medical College, Coimbatore-641018, Tamil Nadu, India

Kasthuri Bai Solai

Department of Anaesthesiology, Government Medical College and Hospital, Pudukkottai-622004, Tamil Nadu, India

Prabha Thangavelu

Department of Pharmaceutical Chemistry, Nandha College of Pharmacy, Affiliated with The Tamil Nadu Dr. MGR Medical University-Chennai, Erode-638052, Tamil Nadu, India

Karuppaiyan, R. ., Gunavel, A. ., Solai, K. B. ., & Thangavelu, P. . (2024). Identification of a 2-aminothiazole framework using classical QSAR model targeting chloroquine-sensitive Plasmodium falciparum. International Journal of Research in Pharmaceutical Sciences, 15(1), 12–24. https://doi.org/10.26452/ijrps.v15i1.4659