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Biology subjects

Musyoka, T. M.

Publications and source records attributed to Musyoka, T. M..

3 recordsLinked to original sources

Expanding the repertoire of suicidal germination stimulants for control of parasitic weeds

Witchweeds (Striga spp.) are parasitic plants that severely constrain cereal production across sub-Saharan Africa, threatening food security for millions of people (Runo and Kuria, 2018). Striga infection begins when dormant seeds germinate in response to host-derived biomolecules, primarily strigolactones which plants emit to regulate shoot branching and to communicate with beneficial microbes. This obligate dependence on host signals can be exploited for Striga control through suicidal germination, whereby strigolactone-like compounds induce parasite germination in the absence of a host. Although this strategy proved highly effective during Striga eradication efforts in the United States using ethylene gas as a Striga germination inducer (Eplee, 1975; Iverson et al., 2011), its deployment in Africa has been limited by capacity to synthesize cost-effective strigolactone-like Striga germination inducers. Here, we show that structure-guided in silico screening of chemical libraries using AlphaFold2-modeled receptor-ligand interactions improve the efficiency and likelihood of identifying previously unknown strigolactone analogs. Using this approach, we identify a structurally simple synthetic lactone scaffold that induces Striga germination at nanomolar concentrations. These results present new avenues for the development of strigolactone analogs and support revisiting suicidal germination as a practical Striga control strategy in Africa.

plant biology↗

Discovery of Novel Trypanothione Reductase Inhibitors through Pharmacophore Modeling, virtual Screening and Molecular Dynamics Simulations. New insights for Human African Trypanosomiasis

Human African Trypanosomiasis (HAT), caused by Trypanosome brucei, remains a critical health concern, with treatments such as Melarsoprol hampered by toxicity and resistance. To address this, we aimed to identify inhibitors targeting Trypanothione Reductase (T.b TR), a key enzyme in the parasites survival. A pharmacophore model was derived from Melarsoprol and validated using Receiver Operating Characteristic (ROC) curves and Enrichment Factor (EF). Virtual screening of compound libraries identified two promising candidates, VS-1 and VS-2, based on superior docking scores. Subsequent molecular dynamics simulations confirmed the stability of the ligand-enzyme complexes, while binding free energy calculations revealed strong binding affinities for VS-1 and VS-2. Per-residue decomposition pointed critical interactions with active site residues, including MET 260, ASN 130, and HIS 128, contributing to the compounds stability and activity. These findings suggest that VS-1 and VS-2 are potential inhibitors of T.b TR, with better efficacy than Melarsoprol. However, further in vitro studies, including IC50 determination, cell cycle analysis, and morphological assays, are essential to confirm the therapeutic potential of these compounds for the treatment of HAT.

bioinformatics↗

Force field parameters for Fe2+4S2-4 clusters of dihydropyrimidine dehydrogenase, the 5-fluorouracil cancer drug deactivation protein: a step towards in silico pharmacogenomics studies

The dimeric dihydropyrimidine dehydrogenase (DPD) metalloenzyme, an adjunct anti-cancer drug target contains highly specialized 4 x Fe2+4S2-4 clusters per chain. These clusters facilitate the catalysis of the rate-limiting step in the pyrimidine degradation pathway through a harmonized electron transfer cascade that triggers a redox catabolic reaction. In the process, majority of administered 5-fluorouracil (5-FU) cancer drug is inactivated while a small proportion is activated to nucleic acid antimetabolites. The occurrence of missense mutations in DPD protein within the general population, including those of African descent, has adverse toxicity effects due to altered 5-FU metabolism. Thus, deciphering mutation effects on protein structure and function is vital, especially for precision medicine purposes. We previously proposed combined molecular dynamics (MD) and dynamic residue network (DRN) analysis to decipher the molecular mechanisms of missense mutations in other proteins. However, the presence of Fe2+4S2-4 clusters in DPD poses a challenge for such in silico studies. The existing AMBER force field parameters cannot accurately describe the Fe2+ center coordination exhibited by this enzyme. Therefore, this study aimed to derive AMBER force field parameters for DPD enzyme Fe2+ centers, using the original Seminario method and collation features Visual Force Field Derivation Toolkit as a supportive approach. All-atom MD simulations were performed to validate the results. Both approaches generated similar force field parameters which accurately described the human DPD protein Fe2+4S2-4 clusters architecture. This information is crucial and opens new avenues for in silico cancer pharmacogenomics and drug discovery related research on 5-FU drug efficacy and toxicity issues.

bioinformatics↗