Browsing by Author "Idris MO"

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    Molecular dynamics, quantum mechanics and docking studies of some Keap1 inhibitors – An insight into the atomistic mechanisms of their antioxidant potential
    (2021) Adelusi TI; Abdul-Hammed M; Idris MO; Oyedele QK; Adedotun IO
    Inhibitors of Keap1 would disrupt the covalent interaction between Keap1 and Nrf2 to unleash Nrf2 transcriptional machinery that orchestrates its cellular antioxidant, cytoprotective and detoxification processes thereby, protecting the cells against oxidative stress mediated diseases. In this in silico research, we investigated the Keap1 inhibiting potential of fifty (50) antioxidants using pharmacokinetic ADMET profiling, bioactivity assessment, physicochemical studies, molecular docking investigation, molecular dynamics and Quantum mechanical-based Density Functional Theory (DFT) studies using Keap1 as the apoprotein control. Out of these 50 antioxidants, Maslinic acid (MASA), 18-alpha-glycyrrhetinic acid (18-AGA) and resveratrol stand out by passing the RO5 (Lipinski rule of 5) for the physicochemical properties and ADMET studies. These three compounds also show high binding affinity of -10.6 kJ/mol, -10.4 kJ/mol and -7.8 kJ/mol at the kelch pocket of Keap1 respectively. Analysis of the 20ns trajectories using RMSD, RMSF, ROG and h-bond parameters revealed the stability of these compounds after comparing them with Keap1 apoprotein. Furthermore, the electron donating and accepting potentials of these compounds was used to investigate their reactivity using Density Functional Theory (HOMO and LUMO) and it was revealed that resveratrol had the highest stability based on its low energy gap. Our results predict that the three compounds are potential drug candidates with domiciled therapeutic functions against oxidative stress-mediated diseases. However, resveratrol stands out as the compound with the best stability and therefore, could be the best candidate with the best therapeutic efficacy.
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    Optimization and modeling of process parameters on the yield of enhanced pyrolysis oil during co-pyrolysis of cassava peel with polystyrene
    (2021) Adeboye BS; Adewole BZ; Adedoja AM; Obayopo SO; Asere AA; Kayode O; Idris MO; Okediran IK
    The co-pyrolysis of cassava peel (CP) and a synthetic waste, that is polystyrene (PS) has been investigated to optimize the yield of biofuel with improved properties. The main and interaction effects of process variables (temperature, feedstock ratio, and pyrolysis time) on the yield of pyrolysis oil were modeled and the optimal condition for enhanced pyrolysis oil yield was determined using response surface methodology by employing the central composite design matrix. A model equation was generated using the data obtained and the significance of the model was investigated using analysis of variance to determine if the fit of multiple regressions was significant. Some physical properties of the pyrolysis oil at the optimum condition were determined to investigate the suitability of the pyrolysis oil as a fuel source. From the statistical analysis, the study concluded that the feedstock ratio has the most significant effect on the yield of pyrolysis oil.