Researchers have developed an end-to-end drug discovery pipeline for malaria by using the next generation of artificial intelligence (AI).
Malaria is one of the world's oldest infectious diseases that still causes health problems in many tropical countries, according to the research published in the journal Scientific Reports.
Plasmodium falciparum, the most dangerous human malaria parasite, is believed to be one of a million deaths a year, said researchers from Insilico Medicine Taiwan.
Plasmodium falciparum causes malaria in humans by destroying human haemoglobin through falcipain-2 (FP2).
Inhibitors of FP2 block haemoglobin and parasite development, suggesting that FP2 inhibition is a promising target for antimalarial therapy, researchers said.
The control of malaria has been hampered by increasing resistance to malaria parasites to available drugs, they said.
New antimalarial drugs, ideally directed against new targets, are urgently needed.
To encounter this challenge, researchers from Insilico Taiwan have extensively studied the mechanisms of the protease inhibitor E64 approaches, interactions with, and inhibitors FP2.
The effectiveness of E64 and its potential for low toxicity in humans is high as a primary cause.
Results of the study have shown that E64 and FP2 are facilitated by the amino acids of FP2 located within and near the previously identified binding pocket of FP2.
This suggests that the antimalarial drug design should not focus on finding drug candidates that will bind tightly to the residences of established binding pocket, but also consider the need for the drug candidate. .
"Insilico Taiwan is happy to present the work on malaria which can help save millions of lives," said Artur Kadurin, CEO Insilico Medicine Taiwan.
Results of the study confirm that E64 is able to inhibit FP2, and explains in detail the physicochemical factors of E64's interaction with FP2 as extremely favourable.