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Microwave-assisted synthesis of hybrid PABA-1,3,5-triazine derivatives as an antimalarial agent
Journal of Biochemical and Molecular Toxicology  (IF3.642),  Pub Date : 2021-07-27, DOI: 10.1002/jbt.22860
Ankita Kashyap, Ayesha A. K. Choudhury, Ashmita Saha, Nayana Adhikari, Surajit K. Ghosh, Anshul Shakya, Saurav J. Patgiri, Dibya R. Bhattacharyya, Udaya P. Singh, Hans R. Bhat

The present manuscript deals with the development of novel p-aminobenzoic acid (PABA) associated 1,3,5-triazine derivatives as antimalarial agents. The molecules were developed via microwave-assisted synthesis and structures of compounds were ascertained via numerous analytical and spectroscopic techniques. The synthesized compounds were also subjected to ADMET analysis. In a docking analysis, the title compounds showed high and diverse binding affinities towards wild (−162.45 to −369.38 kcal/mol) and quadruple mutant (−165.36 to −209.47 kcal/mol) Pf-DHFR-TS via interacting with Phe58, Arg59, Ser111, Ile112, Phe116. The in vitro antimalarial activity suggested that compounds 4e, 4b, and 4h showed IC50 ranging from 4.18 to 8.66 μg/ml against the chloroquine-sensitive (3D7) strain of Plasmodium falciparum. Moreover, compounds 4g, 4b, 4e, and 4c showed IC50 ranging from 8.12 to 12.09 μg/ml against chloroquine-resistant (Dd2) strain. In conclusion, our study demonstrated the development of hybrid PABA substituted 1,3,5-triazines as a novel class of Pf-DHFR inhibitor for antimalarial drug discovery.