Pyrazole has been recognized as a pharmacologically important privileged scaffold whose
derivatives produce almost all types of pharmacological activities and have attracted much …

Molecular docking is the most frequently used computational method for studying the
interactions between organic molecules and biological macromolecules. In this context …

Abstract The “RAS/BRAF/MEK/ERK” pathway has been associated with human cancers due
to the frequent oncogenic mutations identified in its members. In particular, BRAF is mutated …

Dispersion corrected density functional theory (DFT‐D3) is used for fully ab initio protein‐
ligand (PL) interaction energy calculation via molecular fractionation with conjugated caps …

The recent studies have revealed that most BRAF inhibitors can paradoxically induce kinase
activation by promoting dimerization and enzyme transactivation. Despite rapidly growing …

Despite continual efforts being made with multiple clinical studies and deploying cutting-
edge diagnostic tools and technologies, the discovery of new cancer therapies remains of …

Many protein kinase (PK) inhibitors have been reported in recent years, but only a few have
been approved for clinical use. The understanding of the available molecular information …

In the last decades, human protein kinases (PKs) have been relevant as targets in the
development of novel therapies against many diseases, but the study of Mycobacterium …

myo-Inositol monophosphatase (IMPase) plays a pivotal role in the intracellular
phosphatidylinositol cell signaling pathway. It has attracted considerable attention as a …

Quantum mechanics (QM) methods provide a fine description of receptor-ligand interactions
and of chemical reactions. Their use in drug design and drug discovery is increasing …