Computational Applications: Beauvericin from a Mycotoxin into a Humanized Drug
Charbel Al Khoury,
Sima Tokajian,
Nabil Nemer,
Georges Nemer,
Kelven Rahy,
Sergio Thoumi,
Lynn Al Samra,
Aia Sinno
Affiliations
Charbel Al Khoury
Department of Natural Sciences, School of Arts and Sciences, Lebanese American University, Beirut Campus, P.O. Box 13-5053, Chouran, Beirut 1102 2801, Lebanon
Sima Tokajian
Department of Natural Sciences, School of Arts and Sciences, Lebanese American University, Byblos Campus, Byblos P.O. Box 36, Lebanon
Nabil Nemer
Department of Agriculture and Food Engineering, Holy Spirit University of Kaslik, Jounieh P.O. Box 446, Lebanon
Georges Nemer
Division of Genomics and Translational Biomedicine, College of Health and Life Sciences, Hamad Bin Khalifa University, Doha P.O. Box 34110, Qatar
Kelven Rahy
Gilbert and Rose-Marie Chagoury School of Medicine, Lebanese American University, Byblos P.O. Box 36, Lebanon
Sergio Thoumi
Department of Computer Science and Mathematics, Lebanese American University, Beirut P.O. Box 13-5053, Lebanon
Lynn Al Samra
Department of Natural Sciences, School of Arts and Sciences, Lebanese American University, Beirut Campus, P.O. Box 13-5053, Chouran, Beirut 1102 2801, Lebanon
Aia Sinno
Department of Natural Sciences, School of Arts and Sciences, Lebanese American University, Beirut Campus, P.O. Box 13-5053, Chouran, Beirut 1102 2801, Lebanon
Drug discovery was initially attributed to coincidence or experimental research. Historically, the traditional approaches were complex, lengthy, and expensive, entailing costly random screening of synthesized compounds or natural products coupled with in vivo validation largely depending on the availability of appropriate animal models. Currently, in silico modeling has become a vital tool for drug discovery and repurposing. Molecular docking and dynamic simulations are being used to find the best match between a ligand and a molecule, an approach that could help predict the biomolecular interactions between the drug and the target host. Beauvericin (BEA) is an emerging mycotoxin produced by the entomopathogenic fungus Beauveria bassiana, being originally studied for its potential use as a pesticide. BEA is now considered a molecule of interest for its possible use in diverse biotechnological applications in the pharmaceutical industry and medicine. In this manuscript, we provide an overview of the repurposing of BEA as a potential therapeutic agent for multiple diseases. Furthermore, considerable emphasis is given to the fundamental role of in silico techniques to (i) further investigate the activity spectrum of BEA, a secondary metabolite, and (ii) elucidate its mode of action.
