Synthesis, Biological Evaluation, and DFT Analysis of s-Triazine Analogues with Medicinal Potential Integrated with Bioactive Heterocyclic Scaffolds

This paper introduces a series of novel s-triazine analogues (designated as compounds (14-26) incorporating diverse bioactive heterocyclic scaffolds such as 1-adamantylamine, sulfamerazine, sulfadiazine, morpholine, 2-amino-5-methylthiazole, n-phenylpiperazine, and n-ethyl piperazine. These analogues were meticulously incorporated due to their potential medicinal relevance. Their antimicrobial properties were evaluated against Pseudomonas chlororaphis and Malassezia furfur. Notably, compounds 20 and 26, derived from distinct synthetic schemes, demonstrated the highest activity, with IC50 values of 57.66±0.47 and 17.33±0.47 µg/mL, respectively, against Pseudomonas chlororaphis, and IC50 values of 43.66±0.57 and 37.66±0.57 µg/mL, respectively, against Malassezia furfur. A comprehensive analysis utilizing Density Functional Theory (DFT) was employed to validate the experimental findings. This manuscript encapsulates the synthesis, biological assessment, and computational scrutiny of the novel s-triazine analogues, shedding light on their potential as antimicrobial agents and providing insights into their molecular characteristics. The ADMET analysis showed that the synthesized compounds had pharmacokinetic properties that are potentially suitable for clinical use.