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Bioisosteric Replacement as a Tool in Anti-HIV Drug Design.

ABSTRACT: Bioisosteric replacement is a powerful tool for modulating the drug-like properties, toxicity, and chemical space of experimental therapeutics. In this review, we focus on selected cases where bioisosteric replacement and scaffold hopping have been used in the development of new anti-HIV-1 therapeutics. Moreover, we cover field-based, computational methodologies for bioisosteric replacement, using studies from our group as an example. It is our hope that this review will serve to highlight the utility and potential of bioisosteric replacement in the continuing search for new and improved anti-HIV drugs.

SUBMITTER: Dick A

PROVIDER: S-EPMC7151723 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature

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Bioisosteric Replacement as a Tool in Anti-HIV Drug Design.

Dick Alexej A Cocklin Simon S

Pharmaceuticals (Basel, Switzerland) 20200228 3

Bioisosteric replacement is a powerful tool for modulating the drug-like properties, toxicity, and chemical space of experimental therapeutics. In this review, we focus on selected cases where bioisosteric replacement and scaffold hopping have been used in the development of new anti-HIV-1 therapeutics. Moreover, we cover field-based, computational methodologies for bioisosteric replacement, using studies from our group as an example. It is our hope that this review will serve to highlight the u ...[more]

PMID: 32121077

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Project description:BackgroundExposure to life-threatening drug-drug interactions (DDIs) occurs despite the widespread use of clinical decision support. The DDI between warfarin and nonsteroidal anti-inflammatory drugs is common and potentially life-threatening. Patients can play a substantial role in preventing harm from DDIs; however, the current model for DDI decision-making is clinician centric.ObjectiveThis study aims to design and study the usability of DDInteract, a tool to support shared decision-making (SDM) between a patient and provider for the DDI between warfarin and nonsteroidal anti-inflammatory drugs.MethodsWe used an SDM framework and user-centered design methods to guide the design and usability of DDInteract-an SDM electronic health record app to prevent harm from clinically significant DDIs. The design involved iterative prototypes, qualitative feedback from stakeholders, and a heuristic evaluation. The usability evaluation included patients and clinicians. Patients participated in a simulated SDM discussion using clinical vignettes. Clinicians were asked to complete eight tasks using DDInteract and to assess the tool using a survey adapted from the System Usability Scale.ResultsThe designed DDInteract prototype includes the following features: a patient-specific risk profile, dynamic risk icon array, patient education section, and treatment decision tree. A total of 4 patients and 11 clinicians participated in the usability study. After an SDM session where patients and clinicians review the tool concurrently, patients generally favored pain treatments with less risk of gastrointestinal bleeding. Clinicians successfully completed the tasks with a mean of 144 (SD 74) seconds and rated the usability of DDInteract as 4.32 (SD 0.52) of 5.ConclusionsThis study expands the use of SDM to DDIs. The next steps are to determine if DDInteract can improve shared decision-making quality and to implement it across health systems using interoperable technology.

Dataset Information

Bioisosteric Replacement as a Tool in Anti-HIV Drug Design.

Publications

Bioisosteric Replacement as a Tool in Anti-HIV Drug Design.

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