Combinatorial Chemistry & High Throughput Screening - Volume 22, Issue 5, 2019

This review serves to highlight the role of chemometrics and biochemometrics in recent literature as well as including a perspective on the current state of the field, as well as the future needs and possible directions. Specifically examining the analytical methods and statistical tools that are available to chemists, current applications of QTOF-MS, Orbitrap-MS, LC with PDA/UV detectors, NMR, and IMS coupled MS are detailed. Read More

Aim and Objective: To study the structural difference, optimization, molecular docking and development of new benzoyl amino phenoxy phenol derivatives as anti-prostate cancer agents. Materials and Methods: Strategies towards the identification of novel benzoyl amino phenoxy phenol (BAPP), molecular docking was performed with the designed Androgen Receptor (AR) blockers. Pharmacophore-based studies revealed Read More

Aim and Objective: Esters are of great importance in industry, medicine, and space studies. Therefore, studying the toxicity of esters is very important. In this research, a Quantitative Structure–Activity Relationship (QSAR) model was proposed for the prediction of aquatic toxicity (log 1/IGC50) of aliphatic esters towards Tetrahymena pyriformis using molecular descriptors. Materials and Methods: A data set of 48 alipha Read More

Background: Traditionally, Phragmitis rhizoma has been prescribed to relive a fever, vomiting, dysuria, and constipation, and to promote secretion of fluids. In addition, recent studies have reported its efficacy as a diuretic and antiemetic. Our previous study demonstrated that the Phragmitis rhizoma aqueous extract (EPR) ameliorates docetaxel (DTX)-induced myelotoxicity. Aim and Objective: This study was aimed to investiga Read More

Background: In this study, we used a hierarchical approach to develop quantitative structureactivity relationship (QSAR) models for modeling lipophilicity of a set of 81 aniline derivatives containing some pharmaceutical compounds. Objective: The multiple linear regression (MLR), principal component regression (PCR) and partial least square regression (PLSR) methods were utilized to construct QSAR models. Materials and Read More

Aim and Objective: Antibiotic resistance is a serious constraint to the development of new effective antibacterials. Therefore, the discovery of the new antibacterials remains one of the main challenges in modern medicinal chemistry. This study was undertaken to identify novel molecules with antibacterial activity. Materials and Methods: Using our unique double-reporter system, in-house large-scale HTS campaign was conduct Read More

Background: The discovery that biotin interferes with results of troponin and Nt-proBNP led some commercial firms to update their measurement methods. In particular, the clinical incompatibility of cardiac test results may affect the risk of morbidity and mortality. Objective: The aim of this study is to investigate the interference effects of 7 different contrast agents on cardiac markers (Troponin-I, Nt-proBNP, Mass CK-MB, CK Read More