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in silico

  • Semimechanistic Modeling of Eravacycline Pharmacodynamics Using <em>In Vitro</em> Time-Kill Data with MIC Incorporated in an Adaptive Resistance Function
    Pharmacology
    Semimechanistic Modeling of Eravacycline Pharmacodynamics Using In Vitro Time-Kill Data with MIC Incorporated in an Adaptive Resistance Function

    Effective bacterial infection eradication requires not only potent antibacterial agents but also proper dosing strategies. Current practices generally utilize point estimates of the effects of therapeutic agents, even though the actual kinetics of exposure are much more complex and relevant. Here, we use a full time course of the observed in vitro effects to develop a semimechanistic pharmacokinetic-pharmacodynamic model for...

    Ken Nguyen, Timothy J. Bensman, Xiaohui (Tracey) Wei, Jason N. Moore
  • Leishmanicidal Activity of an <em>In Silico</em>-Screened Novel Inhibitor against Ascorbate Peroxidase of <span class="named-content genus-species" id="named-content-1">Leishmania donovani</span>
    Mechanisms of Action: Physiological Effects
    Leishmanicidal Activity of an In Silico-Screened Novel Inhibitor against Ascorbate Peroxidase of Leishmania donovani

    Peroxidases are a heterogeneous family of enzymes that have diverse biological functions. Ascorbate peroxidase is a redox enzyme that is reduced by trypanothione, which plays a central role in the redox defense system of Leishmania. In view of developing new and novel therapeutics, we performed in silico studies in order to search for a ligand library and identify new drug candidates and their physiological roles...

    Mohammad Kashif, Ankush Paladhi, Ranjeet Singh, Sankar Bhattacharyya, Sumit Kumar Hira, Partha Pratim Manna
  • Experimental Therapeutics
    In Vitro and In Vivo Studies of the Trypanocidal Effect of Novel Quinolines
    A. S. G. Nefertiti, M. M. Batista, P. B. Da Silva, D. G. J. Batista, C. F. Da Silva, R. B. Peres, E. C. Torres-Santos, E. F. Cunha-Junior, E. Holt, D. W. Boykin, R. Brun, T. Wenzler, M. N. C. Soeiro
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