Two years ago, I attended a molecular docking workshop, eager to learn how virtual screening could accelerate the discovery of new drugs. Little did I know that a simple suggestion from the coordinator—"Why don’t you all form a group and continue a project after this?"—would set us on a path leading to a peer-reviewed publication in Discover Chemistry.

Our newly formed team decided to tackle a problem close to home: malaria. In Nigeria, malaria accounts for a staggering burden—30% of childhood deaths, 11% of maternal deaths, and over 60% of clinical visits. With the terrifying rise of artemisinin-resistant Plasmodium falciparum strains, the need for new therapeutic strategies has never been more urgent.

We chose to look for answers in a familiar guardian: the Neem tree (Azadirachta indica). While its traditional uses are well-known, its vast chemical repertoire remained largely unmapped for modern, target-based drug discovery. Our mission was clear: use computational tools to systematically mine neem's 320+ phytochemicals for a specific weapon—an inhibitor of Plasmepsin II, a critical enzyme the malaria parasite uses to digest hemoglobin and survive in our blood.

As the group leader, I witnessed an incredible synergy. We pooled our resources to present initial findings at conferences. Then began the real grind: nights of running docking simulations, analyzing complex pharmacophore models, and tracking the dynamic dance of protein-ligand interactions across 100 nanoseconds of simulation time.

The results were illuminating. Our screen identified Cerebroside C as a potent binder, with the highest predicted affinity. A classic approach might have stopped there. But our deeper analysis revealed a crucial lesson in drug discovery: binding strength alone is not enough.

Through ADMET profiling, we found Cerebroside C would likely have poor bioavailability and be pumped out of cells by P-glycoprotein. Instead, a compound named Apigenin-7-O-β-D-glucoside emerged as the dark horse. It showed strong, stable binding in dynamic simulations, forming a resilient complex with key residues like Asp214 and Tyr77, and—most importantly—it possessed the drug-like properties necessary to potentially become a real medicine.

This research, now published, is more than just a paper. It is a testament to collaborative spirit, from funding our own initial steps to supporting each other through the manuscript process. It highlights the power of computational foresight—using in silico tools to guide the search for therapeutics, saving time and resources. Most importantly, it adds a promising piece to the global puzzle of defeating drug-resistant malaria.

My deepest thanks go to my incredible co-authors and teammates: Garba Dauda, Amina Busola Olorukooba, Iyabo Mobolawa Adebisi, Omobolanie Ibukun Ogundele, Murtala Muhammad Jibril, Aiseosa Kingsley Iqhar, Jamilu Sani, Walter Mdekera Iorjim, Okesola Mary Abiola, Abayomi Emmanuel Adegboyega, and Titilayo Omolara Johnson. This achievement is yours as much as it is mine.

The journey from a workshop idea to a published study reminds us that scientific progress often starts with a simple step: a curious team deciding to work together on a problem that matters.

Read our full open-access story here: https://rdcu.be/eXrW8
DOI: 10.1007/s44371-025-00461-z

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