Title: In Silico Design of Novel Artocarpus altilis-Derived Compounds Targeting the c-Myc/Max Heterodimer

Authors: Tomilola Victor Akingbade, Ayobami Fidelix, Jatin Jangra, Olutola Adeyemo, Damilola Adeniyi, Dolapo Damilola Akinlose

Abstract: The c-Myc transcription factor is a major driver in many human cancers, but it is challenging to target with drugs due to its unstructured nature. To address this, we used a computational approach to screen natural compounds from breadfruit (Artocarpus altilis) as novel inhibitors of the c-Myc/Max interaction. Our key finding is that Broussoflavonol F emerged as the most promising compound, demonstrating superior binding affinity and exceptional stability compared to the reference drug, Alisertib. This research provides a new potential therapeutic for cancer from a sustainable natural source.

Keywords: c-Myc, c-Myc inhibitor, cancer, Artocarpus altilis, breadfruit, Broussoflavonol F, computational drug discovery, molecular docking, molecular dynamics, in silico, natural products, cancer therapeutics.