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. 2022 Sep 14;33(6):2221–2241. doi: 10.1007/s11224-022-02056-1

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© The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2022, Springer Nature or its licensor holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.

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Fig. 1 — A graphical representation of the step-by-step approach employed in this study. The work involved screening of natural product library against furin protease using molecular docking, molecular dynamics (MD) simulations, elucidation of molecular interactions, and prediction of biological activity. ANPDB, African Natural Products Database; MM-PBSA, Molecular Mechanics Poisson-Boltzmann Surface Area; PASS, Prediction of Activity Spectra for Substances; ADMET, absorption, distribution, metabolism, excretion and toxicity