Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Molecular Docking Studies of α-Pyrone Derivatives Isolated from Alternaria phragmospora as CRM1 Inhibitors

Version 1 : Received: 28 September 2020 / Approved: 28 September 2020 / Online: 28 September 2020 (15:35:00 CEST)

How to cite: Metwaly, A.; Eissa, I.; Mostafa, A. Molecular Docking Studies of α-Pyrone Derivatives Isolated from Alternaria phragmospora as CRM1 Inhibitors. Preprints 2020, 2020090689 (doi: 10.20944/preprints202009.0689.v1). Metwaly, A.; Eissa, I.; Mostafa, A. Molecular Docking Studies of α-Pyrone Derivatives Isolated from Alternaria phragmospora as CRM1 Inhibitors. Preprints 2020, 2020090689 (doi: 10.20944/preprints202009.0689.v1).

Abstract

Some α-Pyrone derivatives isolated from Alternaria phragmospora fungus showed promising anti leukemic activities, while others were inactive. CRM1/XPO1 (chromosome region maintenance 1 protein, also called exportin1 or PO1 in humans) has been chosen as a target for antileukemic molecular docking study for those compounds to understand their modes of interaction and structure activity relationships. The results showed that two (2 and 4), out of six, natural α-Pyrone derivatives exhibited well-established interactions with the amino acids of the receptor, which was in agreement with the experimental anti-leukemic results of these compounds. Moreover, twenty hypothetical chemically modified α-Pyrone derivatives (7-27) have been designed. Compounds 7, 8, 22 and 24 showed more efficient docking properties than the previously considered natural compounds.

Subject Areas

Molecular docking; α-Pyrone; antileukemic; CRM1inhibitors

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