College of Agriculture, Engineering
and Science (CAES)

Dr Nomagugu Ncube believes she has a responsibility to tackle Africa’s endemic diseases through research.

Computer-aided Drug Discovery Approaches Offer Hope for Malaria Treatment

A love for science and research motivated Dr Nomagugu Belinda Ncube to tackle her PhD in Chemistry.

Supervised by Drs Matshawe Tukulula and Krishna Govender, Ncube used computer-aided drug discovery approaches to find new inhibitors for the Plasmodium falciparum phosphatidylinositol-4-kinas enzyme (PfPI4k), a vitally important enzyme for the development of the malaria parasite.

‘Nomagugu was able to develop a homology model since PfPI4K has no crystal structure, characterised its active site and subjected it to an advanced high-throughput virtual screening-molecular docking cascade to identify new inhibitors that offer hope for the treatment of malaria,’ said Tukulula.

‘She was an outstanding student to work with, the type of student who is not afraid to think outside the box and try new things, which is what the PhD is all about.’

Govender added: ‘Nomagugu took the docking studies a step further by performing simulations with the aid of molecular dynamics to test the effectiveness of the newly identified inhibitors when exposed to physiological conditions. This is a crucial part to computer aided drug design, and it is often missed by many researchers who stop their simulation process at the docking phase due to the time-taking nature of the dynamics.

‘She was always willing to learn, constantly asking questions until she could resolve her problems and making sure she applied for and attended various coding and simulation workshops. She shared what she knew with the rest of the students in our group, and was the go-to person on anything related to computer modeling.’

Said Ncube: ‘My project involved the use of computer aided drug design techniques in an attempt to find novel inhibitors that would potentially inhibit or stunt the growth of the parasite that causes malaria. This is relevant as malaria is a disease of concern in Africa and drug resistance to antimalarials has led to treatment failure.’

She was motivated by her passion for drug design and the eradication of diseases that continue to plague Africa. ‘My research is aimed at diseases that remain endemic to Africa,’ she explained. ‘This is greatly significant as it is our responsibility as the health community to solve issues that are still presenting challenges in our borders. As the saying goes, “charity begins at home”.’

Ncube plans to continue her research efforts into disease eradication as well as start a support group for PhD students. ‘Academic trauma, as I call it, is very real and I believe what I have been through can be useful to someone else, the dos and don’ts of academia, things I wish someone had told me,’ she said.

Ncube paid tribute to the “team of people” who helped her: ‘Some endured long voice notes, some were study partners, my sleepover team spoilt me so much – my job when I visited was literally to sleep! Where would I be without my prayer warriors and my meme suppliers?’ In particular, she thanked her friend since undergraduate days who was her chief ‘cheerleader and personal assistant’, saying: ‘You need such a person on this journey, someone who won’t let you wallow in self-pity and who helps you reach your maximum potential.’

Ncube, who runs, plays the guitar and crochets as a form of relaxation, reflected on her academic journey: ‘I honestly never ever thought I would do a PhD. Many times, I would ask myself am I ever going to finish; even towards the end it was a rough landing, like those aeroplanes landing without the landing gear down. This PhD brought me to my knees, but I have no regrets. It taught me the one thing I really am not good at, patience. My faith in Jesus really grew. I believe intelligence comes from God and I would pray for God to open my mind and help me understand and give me new ideas. I have no words to express my joy and gratitude that I not only came out with a PhD, but as a new person altogether. I look ahead with confidence, knowing that all things are possible with Christ.’

Words: Sally Frost

Photograph: Sethu Dlamini