Researchers developed a comprehensive tool to detect malaria drugs using next generation artificial intelligence (AI).
Malaria is one of the oldest infectious diseases in the world that still causes many health problems in many tropical countries, according to a study published in the journal Scientific Reports.
It is believed that Plasmodium falciparum, the most dangerous human parasite of malaria, causes hundreds of millions of diseases and about half a million deaths annually, researchers say from Insilico Medicine Taiwan.
Plasmodium falciparum causes malaria in humans, destroying human hemoglobin through falcipain-2 (FP2).
Inhibitors of FP2 block destruction and development of the parasite suggest that inhibition of FP2 is a promising target for antimalarial therapy, the researchers say.
Malaria control has been hampered by increasing the resistance of malaria parasites to available drugs – they said.
New antimalarial drugs, best targeted against new targets, are urgently needed.
In order to face this challenge, Insilico Taiwan researchers have thoroughly investigated the mechanisms by which the E64 protease inhibitor is approaching, interacting and inhibiting FP2.
The efficacy of E64, its mechanism of action and the potential of E64 derivatives having low toxicity in humans, make E64 and its derivatives potential candidates for the treatment of diseases with high levels of cysteine proteases as the main cause.
The results of the study showed that the binding of E64 and FP2 is facilitated by amino acids with FP2 located inside and near the previously identified binding pocket FP2.
This suggests that the antimalarial drug project should not only focus on the search for drug candidates that will closely relate to the rest of the fixed binding pocket, but also take into account the need for the candidate drug to be able to bind to residues surrounding the established sites with a pocket bond. .
"Insilico Taiwan is pleased to present work on malaria, which can help save millions of lives," said Artur Kadurin, CEO of Insilico Medicine Taiwan.
The results of the study confirm that E64 is able to inhibit FP2 and explains in detail the physicochemical impact factors of E64 and FP2 as extremely beneficial.