In recent years, there has been a shift in the pre-clinical drug discovery paradigm from a strict in-vitro process toward an in-silico based process.
Supporting systems science through in silico applications: A focus on informing metabolic mechanisms
Despite the advent of new in silico methodologies to characterize exposure and pharmacokinetic properties of environmental chemicals, numerous limitations remain in the understanding and predicting of metabolic processes.
Properties of FDA-approved small molecule protein kinase inhibitors
Because mutations, overexpression, and dysregulation of protein kinases play essential roles in the pathogenesis of many illnesses, this enzyme family has become one of the most important drug targets in the past 20 years.
Scrutinizing the interactions between bisphenol analogues and plasma proteins: Insights from biomimetic liquid chromatography, molecular docking simulations and in silico predictions
The interactions between human serum albumin (HSA) and α1- acid glycoprotein (AGP), the main plasma proteins binding drugs/xenobiotics, and some endocrine disrupting chemicals (EDCs)...
TCM-ADMEpred: A novel strategy for poly-pharmacokinetics prediction of traditional Chinese medicine based on single constituent pharmacokinetics, structural similarity, and mathematical modeling
Yuanhu Zhitong prescription (YZP) is a commonly used and relatively simple clinical herb preparation recorded in the China Pharmacopoeia.
Assessment of Biopharmaceutical Performance of Supersaturating Formulations of Carbamazepine in Rats Using Physiologically Based Pharmacokinetic Modeling
There is an overgrowing emphasis on supersaturating drug delivery systems (SDDS) with increase in number of poorly water-soluble compounds.
Determination of Dermal Pharmacokinetics by Microdialysis Sampling in Rats
The evaluation of absorption and availability at the site of action of a drug candidate is an important element of drug discovery and development, as clinical response is...
Design, synthesis and pharmacological evaluation of a novel mTOR-targeted anti-EV71 agent
Due to the limitations of existing anti-EV71 targets, we have been eager to discover a new anti-EV71 agent based on mTOR (the mammalian target of rapamycin), which is an important target for finding antiviral agents...
hERG Liability Classification Models Using Machine Learning Techniques
Known for its critical role in cardiac action potential repolarization, the voltage-dependent hERG K+ channel is one of the most prominent anti-targets determining cardio-toxicity of drugs.
An Efficient Strategy for the Glycosylation of Total Bufadienolides in Venenum Bufonis
Venenum Bufonis (VB), also called ChanSu or toad venom, is an important Traditional Chinese Medicine derived from the parotid gland secretion of giant toads (Bufo bufo gargarizans or Bufo melanostictus).
Reduced T-cell Numbers and Elevated Levels of Immunomodulatory Cytokines in Metastatic Prostate Cancer Patients De Novo Resistant to Abiraterone and/or Enzalutamide Therapy
Currently, there are two Food and Drug Administration (FDA)-approved drugs for androgen deprivation therapy (ADT) of metastatic castration-resistant prostate cancer...
Improved predictions of time-dependent drug-drug interactions by determination of cytosolic drug concentrations
The clinical impact of drug-drug interactions based on time-dependent inhibition of cytochrome P450 (CYP) 3A4 has often been overpredicted, likely due to use of improper inhibitor concentration estimates at the enzyme.
Ocular biopharmaceutics: impact of modeling and simulation on topical ophthalmic formulation development
The estimation of ocular pharmacokinetics (PK) in various eye tissues is limited because of sampling challenges.
Transmembrane 4 L Six Family Member 5 Senses Arginine for mTORC1 Signaling
The mechanistic target of rapamycin complex (mTORC1) is a signaling hub on the lysosome surface, responding to lysosomal amino acids.
Marijuana use by patients with multiple sclerosis
With social attitudes about marijuana changing and patients sometimes seeking nonmainstream treatment options...
Cytotoxic activity and physicochemical properties of Gendarusin A-E compounds on estrogen alfa receptors (2jf9)
Estrogen Alfa (ERα) is a receptor used as the main marker to identify the presence of tumors in the breast.compounds Gendarusin A-E have anticancer activity ...
Modeling Biology
John DiBella sells software that conducts computer simulations of a drug's reactions inside the body.
3D-QSAR, Docking, ADME/Tox studies on Flavone analogs reveal anticancer activity through Tankyrase inhibition
Flavones are known as an inhibitor of tankyrase, a potential drug target of cancer. We here expedited the use of different computational approaches and presented a fast, easy, cost-effective and high throughput...
In Silico Identification of Physicochemical and Pharmacokinetic Properties of Vitamin D3 and Its Derivatives
Vitamin D3 is an endogenous substance either biosynthesized in humans or absorbed from diet and health supplements.
Species differences in metabolism of a new antiepileptic drug candidate, DSP‐0565 [2‐(2’‐fluoro[1,1’‐biphenyl]‐2‐yl)acetamide]
The metabolism and pharmacokinetics of DSP‐0565 [2‐(2'‐fluoro[1,1'‐biphenyl]‐2‐yl)acetamide], an antiepileptic drug candidate, was investigated in rats, dogs, and humans. In human hepatocytes, [14C]DSP‐0565 was primarily metabolized via amide bond hydrolysis to (2'‐fluoro[1,1'‐biphenyl]‐2‐yl)acetic acid (M8), while in rat and dog hepatocytes...