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August 2026


Malay. J. Biochem. Mol. Biol. (2026) 29 (2)

Page range 1-58

Regular Article 

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DOI:

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Page 52-58

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Abubakar Halliru, Yusuf Hassan, Abubakar Sani, Bashir Abdulkadir, Norizah Abdul Rahman, 

Emilia Abdulmalek and Muhammad Alif Mohammad Latif

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MOLECULAR DOCKING AND PHARMACOKINETIC STUDIES OF NEWLY DESIGNED 1,2,3-TRIAZOLE DERIVATIVES AS POTENTIAL AGENTS AGAINST TRYPANOSOMA BRUCEI PHOSPHODIESTERASE B1

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Abstract 

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Human African Trypanosomiasis (HAT), or sleeping sickness, is a neglected tropical disease primarily caused by Trypanosoma brucei. Existing treatments are limited by their toxicity and suboptimal efficacy, underscoring the urgent need for safer and more effective therapeutic agents. One potential target for novel antitrypanosomal agents is Trypanosoma brucei phosphodiesterase B1 (TbrPDEB1), an enzyme involved in parasite signaling. In this work, fifteen 1,2,3-triazole derivatives featuring various substituents were designed to inhibit the enzyme. These derivatives have garnered interest due to their versatile bioactivity and drug-like properties. The compounds were initially filtered using Lipinski’s Rule of Five to assess drug-likeness and their pharmacokinetic profiles were then predicted. Following this, molecular docking studies were conducted to evaluate the binding affinities and interactions of the selected compounds with the TbrPDEB1 crystal structure. Molecular docking revealed favorable binding interactions between the triazole derivatives and the TbrPDEB1 active site. Among the tested compounds, 1a, 2a, and 3a exhibited the most promising binding affinities and interaction profiles. ADME analysis predicted that these compounds would be water-soluble and possess high gastrointestinal absorption, non-P-GP substrates, and CYP3A4 inhibitors which further highlighted their potential oral bioavailability and metabolic stability. The integrated docking and pharmacokinetic predictions suggest that triazole derivatives, particularly compounds 1a, 2a, and 3a, hold promising potential as lead candidates for the development of anti-trypanosomal drugs targeting TbrPDEB1. The synthesis and experimental validation of these compounds are currently underway to further assess their in vitro and in vivo efficacy.

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