Benzophenones display several biological activities, including antioxidant, anticancer, and photoprotective.
Evaluation of models for predicting pediatric fraction unbound in plasma for human health risk assessment
Pediatric physiologically based pharmacokinetic (PBPK) models facilitate the prediction of PK parameters in children under specific exposure conditions.
Liothyronine could block the programmed death-ligand 1 (PDL1) activity: an e-Pharmacophore modeling and virtual screening study
The interaction between PD-L1 on tumor cells and the programmed death 1 (PD1) on immune cells helps them to escape the immune system elimination.
Permeability evaluation of gemcitabine-CPP6 conjugates in Caco-2 cells
Cancer is one of the most alarming diseases due to its high mortality and still increasing incidence rate.
Natural phyto, compounds as possible noncovalent inhibitors against SARS-CoV2 protease: computational approach
At present, there is no cure or vaccine for the devastating new highly infectious severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) that has...
Application of the DILIsym® Quantitative Systems Toxicology drug-induced liver injury model to evaluate the carcinogenic hazard potential of acetaminophen
In 2019, the California Office of Environmental Health Hazard Assessment (OEHHA) initiated a review of the carcinogenic hazard potential of acetaminophen.
N-alkyl isatin derivatives: Synthesis, nematicidal evaluation and protein target identifications for their mode of action
Meloidogyne incognita is an economically dominant pathogen infesting a wide range of crops curbing their growth and productivity
Mechanistic evaluation of the effect of sodium‐dependent glucose transporter 2 inhibitors on delayed glucose absorption in patients with type 2 diabetes mellitus using a quantitative systems pharmacology model of human systemic glucose dynamics
Sodium‐dependent glucose transporter (SGLT) 2 is specifically expressed in the kidney, while SGLT1 is present in the kidneys and small intestine.
Pharmacokinetics, Safety, and Tolerability of Oxfendazole in Healthy Adults in an Open-Label Phase 1 Multiple Ascending Dose and Food Effect Study
Neurocysticercosis and trichuriasis are difficult-to-treat parasitic infections that affect more than 1.5 billion people worldwide. Oxfendazole...
Physiologically Based Pharmacokinetic Modeling of Oral Absorption, pH, and Food Effect in Healthy Volunteers to Drive Alpelisib Formulation Selection
A physiologically based pharmacokinetic (PBPK) human model for alpelisib, an oral α-specific class I phosphatidylinositol-3-kinase (PI3K) inhibitor...
Modified tetra-oxygenated xanthones analogues as anti-MRSA and P. aeruginosa agent and their synergism with vancomycin
Five isolated xanthones from the C. cochinchinense and G. mangostana were evaluated and tested for antibacterial activities.
Development of cardiotoxicity model using ligand-centric and receptor-centric descriptors
Bioinformatics and statistical analysis have been employed to develop a classification model to distinguish
toxic and non-toxic molecules.
Suspect and Non-target Screening Methodologies for the Evaluation of the Behaviour of Polar Organic Micropollutants and Changes in the Molecule Fingerprint During Water Treatment
The evaluation of water treatment systems in terms of presence, fate and removal of organic micropollutants is of paramount importance for...
Structure-Based Design of Novel Peptidomimetics Targeting the SARS-CoV-2 Spike Protein
SARS-CoV-2 is a SARS-like novel coronavirus strain first identified in December 2019 in Wuhan, China.
Molecular recognition of acetylcholinesterase and its subnanomolar reversible inhibitor: a molecular simulations study
Recently, we designed and synthesized a subnanomolar, reversible, dual-binding site acetylcholinesterase (AChE) inhibitor which consists of the tacrine...
Computational Screening Techniques for Lead Design and Development
Virtual screening is a computational screening technique used to screen drug-like compounds from vast libraries of chemicals based on the...
Machine Learning Approaches to Rational Drug Design
Pharmaceutical industries are multibillionaire setups with a diligent team of scientists, researchers, technical manpower, and investors.
Role of ADMET Tools in Current Scenario: Application and Limitations
High rates of drug failure cases are a challenge for the pharmaceutical industry to improve preclinical testing.
Project Orbis: Global Collaborative Review Program
In 2019, the FDA Oncology Center of Excellence launched Project Orbis, a global collaborative review program to facilitate faster patient access to innovative cancer therapies across multiple countries.