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Sökning: WFRF:(Yadav R) > Linköpings universitet

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1.
  • Ferreira, Oberdan Oliveira, et al. (författare)
  • Synthesis, In-Silico, In Vitro and DFT Assessments of Substituted Imidazopyridine Derivatives as Potential Antimalarials Targeting Hemoglobin Degradation Pathway
  • 2023
  • Ingår i: JOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRY. - : WORLD SCIENTIFIC PUBL CO PTE LTD. - 2737-4165.
  • Tidskriftsartikel (refereegranskat)abstract
    • Malaria is a serious illness transmitted through the bite of an infected mosquito, which is caused by a type of parasite called plasmodium and can be fatal if left untreated. Thus, newer antimalarials with unique mode of actions are encouraged. Fused pyridines have been vastly reported for numerous pharmacological activities including but not limited to analgesics, antitubercular, antifungal, antibacterial and antiapoptotic agents. In a current study, a series of substituted Imidazo[1,2-a]pyridine-3-carboxamides (IMPCs) (SM-IMP-01-13) along with some hydrazides (DA-01-DA-02) were synthesized and characterized by Fourier-transform infrared spectroscopy (FTIR), 1H-/13C-NMR (proton/carbon nuclear magnetic resonance), elemental analyses and mass spectra. These synthesized analogies were subjected for in vitro biological activities such as Brine Shrimp lethality (BSL), and assay of ss-hematin formation inhibitions. The BSL assay results suggested that compounds, SM-IMP-09, SM-IMP-05 were found to be less toxic and they also had comparable toxicity as of 5-Flurouracil (control) ((e.g., at 10 mu g/ml: 20% deaths of nauplii). Derivatives SM-IMP-02, and DA-05 inhibited ss-hematin formation: IC50: 1.849 and 0.042 mu M, respectively). Our molecular docking analysis on plasmodial cysteine protease falcipain-2 indicated that compound DA-05 (-9.993 kcal/mol) had highest docking score and it was comparable to standard Chloroquine (-7.673 kcal/mol). The most active molecule, DA-05 was also retained with lower HOMO-LUMO energy gap as 3.36 eV. Further, we have also analyzed MEP, and other global reactivity indexes for all IMPCs using DFT. Finally, our in-silico pharmacokinetic analysis suggested that all compounds were having good% human oral absorption values (approximate to 100%), good Caco-2 cell permeabilities (>1600 nm/s), and non-carcinogenic profiles.
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2.
  • Usmani, Shariq M., et al. (författare)
  • Direct visualization of HIV-enhancing endogenous amyloid fibrils in human semen
  • 2014
  • Ingår i: Nature Communications. - : Nature Publishing Group: Nature Communications. - 2041-1723. ; 5, s. 3508-
  • Tidskriftsartikel (refereegranskat)abstract
    • Naturally occurring fragments of the abundant semen proteins prostatic acid phosphatase ( PAP) and semenogelins form amyloid fibrils in vitro. These fibrils boost HIV infection and may play a key role in the spread of the AIDS pandemic. However, the presence of amyloid fibrils in semen remained to be demonstrated. Here, we use state of the art confocal and electron microscopy techniques for direct imaging of amyloid fibrils in human ejaculates. We detect amyloid aggregates in all semen samples and find that they partially consist of PAP fragments, interact with HIV particles and increase viral infectivity. Our results establish semen as a body fluid that naturally contains amyloid fibrils that are exploited by HIV to promote its sexual transmission.
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3.
  • Yadav, Jyoti, et al. (författare)
  • Cilostazol-imprinted polymer film-coated electrode as an electrochemical chemosensor for selective determination of cilostazol and its active primary metabolite
  • 2022
  • Ingår i: Journal of materials chemistry. B. - : ROYAL SOC CHEMISTRY. - 2050-750X .- 2050-7518. ; 10:35, s. 6707-6715
  • Tidskriftsartikel (refereegranskat)abstract
    • An electrochemical chemosensor for cilostazol (CIL) determination was devised, engineered, and tested. For that, a unique conducting film of the functionalized thiophene-appended carbazole-based polymer, molecularly imprinted with cilostazol (MIP-CIL), was potentiodynamically deposited on a Pt disk electrode by oxidative electropolymerization. Thanks to electro-oxidation potentials lower than that of CIL, the carbazole monomers outperformed pyrrole, thiophene, and phenol monomers, in this electropolymerization. The pre-polymerization complexes quantum-mechanical and molecular dynamics analysis allowed selecting the most appropriate monomer from the three thiophene-appended carbazoles examined. The electrode was then used as a selective CIL chemosensor in the linear dynamic concentration range of 50 to 924 nM with a high apparent imprinting factor, IF = 10.6. The MIP-CIL responded similarly to CIL and CILs pharmacologically active primary metabolite, 3,4-dehydrocilostazol (dhCIL), thus proving suitable for their determination together. Simulated models of the MIP cavities binding of the CIL, dhCIL, and interferences molecules allowed predicting chemosensor selectivity. The MIP film sorption of CIL and dhCIL was examined using DPV by peak current data fitting with the Langmuir (L), Freundlich (F), and Langmuir-Freundlich (LF) isotherms. The LF isotherm best described this sorption with the sorption equilibrium constant (K-LF) for CIL and dhCIL of 12.75 x 10(-6) and 0.23 x 10(-6) M, respectively. Moreover, the chemosensor cross-reactivity to common interferences study resulted in the selectivity to cholesterol and dehydroaripiprazole of 1.52 and 8.0, respectively. The chemosensor proved helpful in determining CIL and dhCIL in spiked human plasma with appreciable recovery (99.3-134.1%) and limit of detection (15 nM).
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