Model-based drug-drug interaction (DDI) is an important in-silico tool to assess the in vivo consequences of in vitro DDI. Before its general application to new drug compounds, the DDI model is always established from known interaction data. For the first time, tests for difference and equivalent tests are implemented to compare reported and model-base simulated DDI (log AUCR) in the sample mea...

Many drug or single nucleotide polymorphism (SNP)-related resources and tools have been developed, but connecting and integrating them is still a challenge. Here, we describe a user-friendly web-based software package, named Drug-SNPing, which provides a platform for the integration of drug information (DrugBank and PharmGKB), protein-protein interactions (STRING), tagSNP selection (HapMap) and...

BACKGROUND AND OBJECTIVE Drug-drug interaction (DDI) is an important aspect of drug development, especially for safety. When a drug is used concomitantly with other drug(s), one of the major concerns is the change of exposures, including the rate and extent of drug absorption, distribution, metabolism and elimination. To address the concerns, a common practice is to measure and report the diffe...

The hepatitis B virus (HBV) core protein is essential for HBV replication and an important target for antiviral drug discovery. We report the first, to our knowledge, high-resolution crystal structure of an antiviral compound bound to the HBV core protein. The compound NVR-010-001-E2 can induce assembly of the HBV core wild-type and Y132A mutant proteins and thermostabilize the proteins with a ...

With the expansion of immune-impaired people during second wave Covid-19 case mucormycosis and aspergillosis caused by different fungi such as Rhizopus oryzae, Candida albicans Aspergillus niger arose in states. The current study reveals molecular interaction ligand protein to find novel natural drug. docking was carried out CB-dock tool compound n-heptadecanol-1 were docked with opportunistic ...

Because of its scale and suddenness, the SARS-CoV-2 pandemic has created an unprecedented challenge in terms drug development. Apart from being natural candidates for vaccine design, peptides are a class compounds well suited to target protein-protein interactions, peptide development benefits progress silico protocols that have emerged within last decade. Here, we review different strategies b...

Proteomics enables understanding the composition, structure, function and interactions of the entire protein complement of a cell, a tissue, or an organism under exactly defined conditions. Some factors such as stress or drug effects will change the protein pattern and cause the present or absence of a protein or gradual variation in abundances. Changes in the proteome provide a snapshot of the...

background: fragile histidine triad protein (fhit), as a known tumor suppressor protein, has been proposed to play crucial role in inhibiting p53 degradation by mdm2. studies have confirmed fhit interaction with p53 or mdm2, although functional interacting domains of fhit with mdm2 and/or p53 are not completely defined. thus, through determining the significant structural interacting domains of...