According to the Center for Disease Control and Prevention, as of August 23, 94 countries
had confirmed 42,954 Monkeypox Virus cases. As specific monkeypox drugs are not yet …

Computational alanine scanning with the molecular mechanics generalized Born surface
area (MM/GBSA) method constitutes a widely used approach for identifying critical residues …

The mechanism of transcriptional activation/repression of the nuclear receptors (NRs)
involves two main conformations of the NR protein, namely, the active (agonistic) and …

An Ugi–Zhu three-component reaction (UZ-3CR) coupled in a one-pot manner to a cascade
process (N-acylation/aza Diels–Alder cycloaddition/decarboxylation/dehydration) was …

Because of the high economic cost of exploring the experimental impact of mutations
occurring in kinase proteins, computational approaches have been employed as alternative …

Anaplastic lymphoma kinase (ALK), a tyrosine receptor kinase, has been proven to be
associated with the occurrence of numerous malignancies. Although there have been …

Understanding drug selectivity mechanism is a long-standing issue for helping design drugs
with high specificity. Designing drugs targeting cyclin-dependent kinases (CDKs) with high …

Neonicotinoid pesticides were initially designed in order to achieve species selectivity on
insect nicotinic acetylcholine receptors (nAChRs). However, concerns arose when agonistic …

Proteolysis-targeting chimeras (PROTACs), which can selectively induce the degradation of
target proteins, represent an attractive technology in drug discovery. A large number of …

It is well-known that the potency of a drug is heavily associated with its kinetic and
thermodynamic properties with the target. Nuclear receptors (NRs), as an important target …