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Modeling of Dipeptide Sulfonamides as Anti-Plasmodial Drugs: Synthesis, Characterization, DFT and In Silico Studies

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Abstract

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.

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Acknowledgements

The authors would like to acknowledge the centre for high performance computing (CHPC), at the University of Johannesburg, South Africa for providing computational resources for this research project.

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This research was not funded by any Governmental or Non-governmental agency.

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Authors and Affiliations

  1. Department of Industrial Chemistry, Evangel University, Akaeze, Ebonyi State, Nigeria

    Ogechi C. Ekoh

  2. Department of Pure and Applied Chemistry, Faculty of Physical Sciences, University of Calabar, Calabar, Nigeria

    Rawlings A. Timothy, Fredrick C. Asogwa, Terkumbur E. Gber, Alexander I. Ikeuba & Hitler Louis

  3. Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria

    Rawlings A. Timothy, Fredrick C. Asogwa, Terkumbur E. Gber & Hitler Louis

  4. Department of Pure and Industrial Chemistry, University of Nigeria, Nsukka, Enugu State, Nigeria

    David I. Ugwu

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  1. Ogechi C. Ekoh
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Ogechi C. Ekoh: Project conceptualization, design, and supervision. Rawlings A. Timothy: Writing, results extraction, analysis, and manuscript first draft. Fredrick C. Asogwa and David I. Ugwu: Manuscript revision, review, and proofreading. Terkumbur E. Gber and Alexander I. Ikeuba: Manuscript Proofreading and Hitler Louis: Resources, review, and editing.

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Ekoh, O.C., Timothy, R.A., Asogwa, F.C. et al. Modeling of Dipeptide Sulfonamides as Anti-Plasmodial Drugs: Synthesis, Characterization, DFT and In Silico Studies. Chemistry Africa (2024). https://doi.org/10.1007/s42250-024-00908-3

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