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Open AccessArticle

Identification of Bichalcones as Sirtuin Inhibitors by Virtual Screening and In Vitro Testing

Department of Pharmaceutical Chemistry, Martin-Luther University of Halle-Wittenberg, Wolfgang-Langenbeck-Str. 4, 06120 Halle (Saale), Germany
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Biruni University, Istanbul 34010, Turkey
Institute of Pharmaceutical Sciences, Albert-Ludwigs-University of Freiburg, Albertstr. 25, 79104 Freiburg im Breisgau, Germany
Department of Chemistry, University of Kinshasa, Kinshasa P.O. Box 190 XI, Congo
Department of Biological Sciences, Faculty of Science, University of Botswana, Block 235, Private Bag, Gaborone 0022, Botswana
Department of Chemistry, University of Buea, P.O. Box 63, Buea 00237, Cameroon
Author to whom correspondence should be addressed.
These authors contributed equally to this work.
Molecules 2018, 23(2), 416;
Received: 23 January 2018 / Revised: 9 February 2018 / Accepted: 10 February 2018 / Published: 14 February 2018
(This article belongs to the Special Issue Structure-Activity Relationship of Natural Products 2018)
Sirtuins are nicotinamide adenine dinucleotide (NAD+)-dependent class III histone deacetylases, which have been linked to the pathogenesis of numerous diseases, including HIV, metabolic disorders, neurodegeneration and cancer. Docking of the virtual pan-African natural products library (p-ANAPL), followed by in vitro testing, resulted in the identification of two inhibitors of sirtuin 1, 2 and 3 (sirt1–3). Two bichalcones, known as rhuschalcone IV (8) and an analogue of rhuschalcone I (9), previously isolated from the medicinal plant Rhus pyroides, were shown to be active in the in vitro assay. The rhuschalcone I analogue (9) showed the best activity against sirt1, with an IC50 value of 40.8 µM. Based on the docking experiments, suggestions for improving the biological activities of the newly identified hit compounds have been provided. View Full-Text
Keywords: bichalcones; sirtuin inhibitors; virtual screening bichalcones; sirtuin inhibitors; virtual screening
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MDPI and ACS Style

Karaman, B.; Alhalabi, Z.; Swyter, S.; Mihigo, S.O.; Andrae-Marobela, K.; Jung, M.; Sippl, W.; Ntie-Kang, F. Identification of Bichalcones as Sirtuin Inhibitors by Virtual Screening and In Vitro Testing. Molecules 2018, 23, 416.

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