Aimed at improving cancer therapeutics, a doctorate student at Purdue University, Lukman Bello has published research on the rational design and optimisation of novel PDE5 inhibitors for targeted colorectal cancer therapy.
His research, recently published in a leading scientific journal, focuses on the rational design of new PDE5 inhibitors using advanced computational techniques.
His research not only advances cancer therapeutics but also underscores the critical role of chemistry in shaping the future of drug development.
Bello’s study introduces MS01, a redesigned inhibitor based on Exisulind, a previously explored anti-cancer compound that was discontinued due to liver toxicity.
By leveraging state-of-the-art molecular docking and dynamic simulations, Bello’s team successfully optimized MS01 to enhance its efficacy while reducing toxicity.
The promising results suggest that MS01 could serve as a safer, next-generation therapy for colorectal cancer, pending further laboratory validation.
MS01 holds promise as a next-generation therapy with the potential to improve patient outcomes worldwide.
“MS01 demonstrated strong binding to key PDE5 residues and exhibited favourable pharmacokinetic properties, including improved bioavailability and lower risk of drug interactions.
“By combining analytical chemistry for compound characterization, organic chemistry for structural design, and computational chemistry for predictive modelling, this approach allows for faster, more targeted development of safer and more effective therapies,” Bello said.
Further toxicity profiling confirmed that MS01 and its analogues—MS20 and MS21—had significantly reduced hepatotoxicity compared to the original compound.
Beyond colorectal cancer, Bello is also applying similar computational strategies to develop novel ligands for HIV treatment.
His multidisciplinary approach, which integrates analytical chemistry, organic synthesis, and computational modelling, is accelerating the discovery of safer and more effective therapies for global health challenges.
“This work stands as a testament to how chemistry—when strategically applied—can accelerate progress in global health, reduce treatment toxicity, and improve patient outcomes across multiple disease areas,” he added.
