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Ligand and Structure-Based Virtual Screening in Combination, to Evaluate Small Organic Molecules as Inhibitors for the XIAP Anti-apoptotic Protein: The Xanthohumol Hypothesis
Version 1
: Received: 8 June 2022 / Approved: 9 June 2022 / Online: 9 June 2022 (11:08:29 CEST)
How to cite:
Mavra, A.; Petrou, C.; Vlasiou, M.C. Ligand and Structure-Based Virtual Screening in Combination, to Evaluate Small Organic Molecules as Inhibitors for the XIAP Anti-apoptotic Protein: The Xanthohumol Hypothesis. Preprints2022, 2022060144. https://doi.org/10.20944/preprints202206.0144.v1
Mavra, A.; Petrou, C.; Vlasiou, M.C. Ligand and Structure-Based Virtual Screening in Combination, to Evaluate Small Organic Molecules as Inhibitors for the XIAP Anti-apoptotic Protein: The Xanthohumol Hypothesis. Preprints 2022, 2022060144. https://doi.org/10.20944/preprints202206.0144.v1
Mavra, A.; Petrou, C.; Vlasiou, M.C. Ligand and Structure-Based Virtual Screening in Combination, to Evaluate Small Organic Molecules as Inhibitors for the XIAP Anti-apoptotic Protein: The Xanthohumol Hypothesis. Preprints2022, 2022060144. https://doi.org/10.20944/preprints202206.0144.v1
APA Style
Mavra, A., Petrou, C., & Vlasiou, M.C. (2022). Ligand and Structure-Based Virtual Screening in Combination, to Evaluate Small Organic Molecules as Inhibitors for the XIAP Anti-apoptotic Protein: The Xanthohumol Hypothesis. Preprints. https://doi.org/10.20944/preprints202206.0144.v1
Chicago/Turabian Style
Mavra, A., Christos Petrou and Manos C. Vlasiou. 2022 "Ligand and Structure-Based Virtual Screening in Combination, to Evaluate Small Organic Molecules as Inhibitors for the XIAP Anti-apoptotic Protein: The Xanthohumol Hypothesis" Preprints. https://doi.org/10.20944/preprints202206.0144.v1
Abstract
Herein, we are proposing two chalcone molecules, (E)-1-(4-methoxyphenyl)-3-(p-tolyl) prop-2-en-1-one and (E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl) prop-2-en-1-one, based on the anticancer bioactive molecule Xanthohumol, which are suitable for further in vitro and in vivo studies. Their ability to create stable complexes with the antiapoptotic X-linked IAP (XIAP) protein makes them promising anticancer agents. The calculations were based on ligand-based and structure-based virtual screening combined for the pharmacophore built. Additionally, the structures passed Lipinski's rule for drug use, and their reactivity was confirmed using density functional theory studies. The candidates were chosen between 10639400 compounds, and the docking protocols were evaluated using molecular dynamics simulations.
Chemistry and Materials Science, Medicinal Chemistry
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
