Current Topics in Medicinal Chemistry - Volume 21, Issue 7, 2021

Even after one year of its first outbreak reported in China, the coronavirus disease 2019 (COVID-19) pandemic is still sweeping the World, causing serious infections and claiming more fatalities. COVID-19 is caused by the novel coronavirus SARS-CoV-2, which belongs to the genus Betacoronavirus (β-CoVs), which is of greatest clinical importance since it contains many other viruses that cause respiratory disease in Read More

Background: Molecular phylogenetic algorithms frequently disagree with the approaches considering reproductive compatibility and morphological criteria for species delimitation. The question stems if the resulting species boundaries from molecular, reproductive and/or morphological data are definitively not reconcilable; or if the existing phylogenetic methods are not sensitive enough to agree morphological and genetic variati Read More

Background: Saponin metabolism shows high structural variability due to the diversity of aglycones and glycosylations (Gly). Although they represent a potential source of drug design, their metabolism remains misunderstood yet due to insufficient investments in analytical methods. Aims: Bibliographic structural data offer a wide field for extensive statistical analysis, highlighting mechanistic orders governing metaboli Read More

Introduction: This work provides statistical analyses of bibliographic data on pharmacologically evaluated flavonoids from different plant families. By opposition to structural elucidations benefitting from full data aspects, pharmacological evaluations are concerned with partial investigations resulting in sparse information. Methods: The limited data availability was overcome by extensive consideration of several small sets of Read More

Recently, different authors have reported Perturbation Theory (PT) methods combined with machine learning (ML) to obtain PTML (PT + ML) models. They have applied PTML models to the study of different biological systems. Here we present one state-of-art review about the different applications of PTML models in Organic Synthesis, Medicinal Chemistry, Protein Research, and Technology. The aim of the models is to fi Read More

Background: Cyclin-dependent kinase 4 (CDK4) and the human epidermal growth factor receptor 2 (HER2) are two of the most promising targets in oncology research. Thus, a series of computational approaches have been applied to the search for more potent inhibitors of these cancerrelated proteins. However, current approaches have focused on chemical analogs while predicting the inhibitory activity against only one of the Read More