Preprint Article Version 1 This version is not peer-reviewed

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

Version 1 : Received: 23 January 2018 / Approved: 23 January 2018 / Online: 23 January 2018 (09:12:43 CET)

How to cite: 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. Preprints 2018, 2018010213 (doi: 10.20944/preprints201801.0213.v1). 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. Preprints 2018, 2018010213 (doi: 10.20944/preprints201801.0213.v1).

Abstract

Sirtuins are nicotinamide adenine dinucleotide (NAD+)-dependent class III histone deacetylases and have been linked to the pathogenesis of numerous diseases such as 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; rhuschalcone IV (8) and rhuschalcone I (9), previously isolated from the medicinal plant Rhus pyroides, were shown to be active in the in vitro assay, with rhuschalcone I showing the best activity against sirt1, having an IC50 = 40.8 µM. Based on the docking experiments, suggestions for improving the biological activities of the newly identified hit compounds have been provided.

Subject Areas

bichalcones; sirtuin inhibitors; virtual screening

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