Yazar "Al-Otaibi, Jamelah S." seçeneğine göre listele

Listeleniyor 1 - 5 / 5
  • Küçük Resim Yok
    Öğe
    Adsorption of adipic acid in Al/B-N/P nanocages: DFT investigations
    (Springer, 2021) Al-Otaibi, Jamelah S.; Mary, Y. Sheena; Mary, Y. Shyma; Serdaroglu, Goncagul
    Drug delivery clusters based on nanocages recently have been the most capable to study. Adipic acid (ADPA) interaction mechanism over nanocages of X(Al/B)12Y(N/P)12 was investigated. We analyzed various electronic, chemical, and spectroscopic properties with nanocages of the adsorbed ADPA molecule. Adsorption energies were calculated to study the adsorption of ADPA with nanocages. Raman enhanced surface scattering is used to track the drug as an effective approach to vibrational spectroscopy. Detection of the drug has been investigated using the SERS properties of nanocages. Title drug acts as a donor of electrons and adsorbs at the electrophilic site of nanocages. Variations in chemical descriptors to recognize the sensing property of ADPA-nanocages are also noted. Analysis of various properties explains enhancement which makes it possible to detect the drug in other products.
  • Küçük Resim Yok
    Öğe
    Detailed Electronic Structure, Physico-Chemical Properties, Excited State Properties, Virtual Bioactivity Screening and SERS Analysis of Three Guanine Based Antiviral Drugs Valacyclovir HCl Hydrate, Acyclovir and Ganciclovir
    (Taylor & Francis Ltd, 2022) Al-Otaibi, Jamelah S.; Mary, Y. Sheena; Thomas, Renjith; Kaya, Savas
    Valacyclovir HCl hydrate, acyclovir and ganciclovir are three commonly used anti viral drugs which are guanidine derivatives with ether side chain and all of them act by interfering with the viral DNA production. This manuscript tries to examine the structure and properties of these three purine based compounds using electronic structure methods and molecular mechanics. Density functional theory was used to optimize the ground state geometry of the molecules from frontier molecular orbitals are analyzed using B3LYP functional. They give wealth of information about the electronic properties and descriptors, which will enable to predict the bioactivity of the molecules. As the electrons interact with electromagnetic radiations, electronic excitations between different energy levels are analyzed in detail using TD-DFT with CAM-B3LYP orbital. Calculations shows that they are with excellent light-harvesting efficiency hence be used as photo sensitizers. Molecular docking studies predict the biological activity of the molecules against ADP-thymidine kinase, hence inhibits its action, subsequently affecting the viral DNA production. It is interesting to see that on adsorption with a graphene quantum dot surface, all adsorbed complex show enhancement in the Raman activity giving Surface Enhanced Raman Spectra (SERS) when studied using dispersion force corrected omega-B97XD functional. This can be used for the detection of these drugs in a pharmacological or biological sample. Interestingly the graphene drug molecular assembly shows enhanced biological activity when compared to individual drug molecules.
  • Küçük Resim Yok
    Öğe
    DFT computational study of trihalogenated aniline derivative's adsorption onto graphene/fullerene/fullerene-like nanocages, X12Y12 (X = Al, B, and Y = N, P)
    (Taylor & Francis Inc, 2022) Al-Otaibi, Jamelah S.; Mary, Y. Sheena; Mary, Y. Shyma; Kaya, Savas; Serdaroglu, Goncagul
    Adsorption of 2,4,6-tribromoaniline (BA), 2,4,6-trifluoroaniline (FA) and 2,4,6-trichloroaniline (CA) onto the surface of coronene/fullerene/fullerene-like nanocages was investigated by theoretical calculations. Due to the adsorption of BA/FA/CA, there are significant changes in chemical descriptors and nonlinear optical properties. Energy gap values of all nanoclusters are lowered, giving an increase in conductivity of complexes except for fullerene. All complex's ultraviolet visible wavenumber is blue-shifted and especially for fullerene complex, the values are very high. The enhancement of Raman intensities shows that it is possible to design a nanocage sensor for detecting these compounds by surface-enhanced Raman scattering (SERS).
  • Küçük Resim Yok
    Öğe
    Spectral analysis and detailed quantum mechanical investigation of some acetanilide analogues and their self-assemblies with graphene and fullerene
    (Springer, 2020) Almuqrin, Aljawhara H.; Al-Otaibi, Jamelah S.; Mary, Y. Sheena; Thomas, Renjith; Kaya, Savas; Isin, Dilara Ozbakir
    Spectroscopic analysis and different quantum mechanical studies of four pharmaceutically active compounds phenacetin, p-acetanisidide, 4 '-butoxyacetanilide, and 4 '-(3-chloropropoxy)acetanilide are reported in this manuscript. Simulated IR spectrum of these compounds was compared with experimentally available data, and essential functional group assignments were made. We also report the frontier orbital properties and other derived local energy descriptors which talks about the relative stability and reactivity. Photovoltaic efficiency of the compounds was studied from the simulated electronic spectra. The compound was found to interact with graphene and fullerene, to form molecular self-assembly. These self-assemblies showed tremendous enhancement in various physicochemical properties when compared with its constituents. The nature of the interactions between studied chemical species was discussed with the help of chemical reactivity principles. Biological activity of the compounds was predicted using molecular docking studies. It is interesting to see that on adsorption with a graphene/fullerene surface, all adsorbed complex shows enhancement in the Raman activity giving surface enhanced Raman spectra (SERS). This can be used for the detection of these drugs in a pharmacological or biological sample. Interestingly the graphene/fullerene drug molecular assembly shows enhanced biological activity when compared with individual drug molecules.
  • Küçük Resim Yok
    Öğe
    Spectral analysis and DFT investigation of some benzopyran analogues and their self-assemblies with graphene
    (Elsevier, 2020) Al-Otaibi, Jamelah S.; Mary, Y. Sheena; Mary, Y. Shyma; Kaya, Savas; Erkan, Sultan
    Spectroscopic analysis and different quantum mechanical studies of four phramaceutically active flavanoid compounds, 5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one (genistein) (F1), 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one (apigenin) (F2), 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one (baicalein) (F3) and 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one (fisetin) (F4) are reported in this manuscript using DFT/B3LYP/6-311++G(d,p) level of theory. Simulated IR spectrum of these compounds was compared with experimentally available data, and essential functional group assignments were made. NBO studies helped to study the various intramolecular electron delocalisation possible in the molecule. We also report the frontier orbital properties and other derived local energy descriptors which talks about the relative stability and reactivity of the compounds. The photovoltaic efficiency of the compounds was studied from the simulated electronic spectra. The compound was found to interact with graphene, to form molecular self-assembly. These self-assemblies showed tremendous enhancement in various physicochemical properties when compared with its constituents. Biological activity of the compounds were predicted using molecular docking studies. (C) 2020 Elsevier B.V. All rights reserved.