Molecular dynamics (MD) simulations have become increasingly useful in the modern drug
development process. In this review, we give a broad overview of the current application …

Highlights•Currently, developing a market-approved drug costs a staggering $2.6 billion.•In
silico methods have become an important strategy for narrowing down on promising lead …

Inhibitors of histone deacetylases (HDACs) are nowadays part of the therapeutic arsenal
mainly against cancers, with four compounds approved by the Food and Drug …

Forecasting accuracy is an important issue for successful intelligent traffic management,
especially in the domain of traffic efficiency and congestion reduction. The dawning of the …

Molecular docking is a computational method for predicting the placement of ligands in the
binding sites of their receptor (s). In this review, we discuss the methodological …

Introduction Molecular docking has been consolidated as one of the most important methods
in the molecular modeling field. It has been recognized as a prominent tool in the study of …

This paper describes the rational development of a series of novel spiroindoline derivatives
endowed with selective inhibitory activity on the HDAC6 isoform. A convenient …

Hydroxamic acids constitute a unique family of chemicals with multiple biological activities,
because they act as potent and selective inhibitors of a large number of enzymes, such as …

ABSTRACT Introduction: Hepatitis C virus (HCV) is a global health problem that causes
several chronic life-threatening liver diseases. The numbers of people affected by HCV are …

The ever-increasing gap between the availabilities of the genome sequences and the crystal
structures of proteins remains one of the significant challenges to the modern drug discovery …