부산대학교 도서관

Protein–ligand interactions play a pivotal role in the design of structurally based drugs. In this study, we sought to identify potential candidates for malaria treatment by investigating their interactions with receptor proteins 7k76, 5tbo, and 7jum. Using a computational approach at the DFT/B3LYP/6-311++G(d,p) level of theory, we determined interaction energy values. Compound A, docked with receptor 7k76, exhibited − 5.8 kcal/mol, compared to the commercial drug's − 6.5 kcal/mol. Compound B showed an impressive − 9.0 kcal/mol with receptor 5tbo, surpassing the commercial drug's − 6.8 kcal/mol. Compound C, docking with receptor 7jum, displayed − 6.9 kcal/mol, while the commercial drug had − 9.3 kcal/mol for the same receptor. Compounds B show promise as malaria drugs, with higher binding energies than the commercial drug. Among the proposed drugs, compound B is highly recommended for antimalarial treatment due to its exceptional binding affinity and strong receptor interaction. Of all the proposed drugs, compound B stands out as a highly recommended candidate for antimalarial treatment due to its exceptional binding affinity and strong interaction with the receptor. Moreover, the optimized compounds exhibited varying reactivity levels, with compound C showing the highest reactivity at 2.8575 eV, followed by compound B at 4.8578 eV and compound A at 5.3960 eV. This indicates the superior reactivity of compound C compared to its counterparts. Significant transitions, including π* → π*, π → π*, σ → σ*, σ* → σ*, LP → σ, and LP → π*, were observed, with higher perturbation E(2) energies. Future research should explore the ADME/T properties of these compounds through laboratory testing, paving the way for potential clinical trials. These investigations will provide crucial insights into the suitability and efficacy of these compounds as potential antimalarial drugs, offering promising avenues for effective malaria treatment.