Browsing by Author "Lucas, Paul"

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    Investigation of Aloe lateritia Gel as Corrosion Inhibitor for Mild Steel in 2 M HNO3 and 1 M H2SO4 Media
    (Scientific Research, 2016-01-15) Lucas, Paul; Machunda, Revocatus
    Corrsion inhibition of Aloe lateritia gel for Mild steel in 2 M HNO 3 and 1 M H 2 SO 4 solutions was in- vestigated by potentiodynamic polarization, Scanning electron microscopy (SEM) and Foutier transform infrared (FT-IR). Inhibition efficiency increased with the increase of the concentration of the gel. The optimal concentration of the gel gives maximum inhibition efficiency of 77.4% and 70.3% in 1 M H 2 SO 4 and 2 M HNO 3 respectively. Polarization plots shows that, the gel works as a mixed type inhibitor altering both cathodic and anodic reaction. SEM proves the uniform and pit- ting corrosion at the surface of Mild steel in 1 M H 2 SO 4 and 2 M HNO 3 respectively. Using FT-IR po- tential function groups from pure gel and some stretch shift was observed from corrosion product and some stretch shift from corrosion products was observed
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    Structural characterization of cassava linamarase-linamarin enzyme complex: an integrated computational approach
    (Journal of Biomolecular Structure and Dynamics, SDG 2: Zero Hunger, SDG 3: Good Health and Well-being, SDG 9: Industry, Innovation, and Infrastructure.) Lucas, Paul; Shadrack, DM; Mudogo, CN; Mtei, KM; Machunda, RL; Ntie-Kang, Fidele
    Cassava linamarase is a hydrolyzing enzyme that belongs to a glycoside hydrolase family 1 (GH1). It is responsible for breaking down linamarin to toxic cyanide. The enzyme provides a defensive mechanism for plants against herbivores and has various applications in many fields. Understanding the structure of linamarase at the molecular level is a key to avail its reaction mechanism. In this study, the three-dimensional (3D) structure of linamarase was built for the first time using homology modelling and used to study its interaction with linamarin. Molecular docking calculations established the binding and orientation nature of linamarin, while molecular dynamics (MD) simulation established protein-ligand complexes' stability. Binding-free energy based on MM/PBSA was further used to rescore the docking results. An ensemble structure was found to be relatively stable compared to the modelled structure. This study sheds light on the exploration of linamarase towards understanding its reaction mechanisms.