Browsing by Author "Vuai, Said A.H."

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    Conformations and stability of capsaicin in bulk solvents: A molecular dynamics study
    (Elsevier, 2022) Kambaine, Naserian D.; Shadrack, Daniel M.; Vuai, Said A.H.
    Capsaicin is an alkaloid effective in pain management related to rheumatoid arthritis, osteoarthritis and many other pain-related diseases. However, its clinical applications are hampered by its poor solubility. Understanding its solution conformation at molecular level will help explore its full potential as a therapeutic agent. In this study, molecular dynamics (MD) simulations of capsaicin in polar and non-polar solvents viz; water, methanol (MeOH), dimethylsulfoxide (DMSO) and dichloromethane (DCM) were carried out to establish its stability and conformation. The structural orientation, conformation, stability and solubility of capsaicin are solvent dependent. Capsaicin is relatively more stable and soluble in DMSO than in DCM, MeOH and water.
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    Theoretical design of low bandgap donor–acceptor (D-A) monomers for polymer solar cells: DFT and TD-DFT study
    (Taylor & Francis, 2021) Vuai, Said A.H.; Babu, Numbury Surendra
    Endeavors have been made to construct new donor–acceptor (D-A) monomers utilizing 9 H-carbazole (CB) as electron donors and different electron acceptors. All estimations were finished using DFT and TD-DFT, and B3LYP level with a 6–311 G basis set in the gas and chloroform solvent. The impacts of the distinctive acceptors on the geometry of molecules and optoelectronic properties of these D-A monomers were discussed to dissect the connection connecting the molecular structures and the optoelectronic properties. Likewise, the HOMO – LUMO energies, atomic orbital densities are calculated theoretically. Notwithstanding the charge transfer measure between the carbazole electron donor unit and the electron acceptor one is upheld by breaking down the optical spectra of the acquired monomers and the restriction of involved HOMO and LUMO. The outcomes show that the D-A monomers, CB-ODP, CB-TDP, and CB-SDP, are acceptable for optoelectronic applications in organic solar cells like BHJ.