Journal of vector borne diseases · 2024
Identification of natural inhibitors targeting trehalase of Anopheles funestus in the management of malaria: A Biocomputational assessment.
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Al Ali Amer, Asiri Abdulaziz, Abu-Alghayth Mohammed H, Althobiti Maryam Musleh, Al Hader Bandar Ali, Alhindi Zain
Аннотация
BACKGROUND OBJECTIVES: Anopheles funestus is playing an increasingly important role in malaria transmission in sub-Saharan Africa. Trehalase, an enzyme required for trehalose breakdown, is important for mosquito flight and stress adaptation. Hence, its inhibition has emerged as a promising malaria management strategy.
METHODS: A collection of 1900 natural compounds from the ZINC database were screened against the 3D modeled structure of An. funestus trehalase protein using in silico tools. ADMET-AI, a web-based platform, was used to predict the absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties of the selected compounds.
RESULTS: We report 5 natural compounds namely, ZINC00488388, ZINC00488525, ZINC00488566, ZINC00488304, and ZINC00488456 that demonstrated strong binding affinity to the trehalase protein. These compounds interacted with critical residues of the trehalase protein and exhibited good drug-like characteristics.
INTERPRETATION CONCLUSION: These compounds show promise as trehalase protein inhibitors for malaria management. Nonetheless, additional experimental studies are required to optimize these compounds as potential trehalase inhibitors.
METHODS: A collection of 1900 natural compounds from the ZINC database were screened against the 3D modeled structure of An. funestus trehalase protein using in silico tools. ADMET-AI, a web-based platform, was used to predict the absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties of the selected compounds.
RESULTS: We report 5 natural compounds namely, ZINC00488388, ZINC00488525, ZINC00488566, ZINC00488304, and ZINC00488456 that demonstrated strong binding affinity to the trehalase protein. These compounds interacted with critical residues of the trehalase protein and exhibited good drug-like characteristics.
INTERPRETATION CONCLUSION: These compounds show promise as trehalase protein inhibitors for malaria management. Nonetheless, additional experimental studies are required to optimize these compounds as potential trehalase inhibitors.