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 …

Medicinal chemists continue to be fascinated by chalcone derivatives because of their
simple chemistry, ease of hydrogen atom manipulation, straightforward synthesis, and a …

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

Investigation of macromolecular structure and dynamics is fundamental to understanding
how macromolecules carry out their functions in the cell. Significant advances have been …

Objectives: In our continuous efforts to combat COVID-19, our objective was to conduct a
comprehensive computer-aided drug design study utilizing 4924 African natural metabolites …

Continuing our antecedent work against COVID‐19, a set of 5956 compounds of traditional
Chinese medicine have been virtually screened for their potential against SARS‐CoV‐2 …

Highlights•Anti-leishmanial drugs available today pose severe side effects and are not
affordable.•Identifying suitable drug target is essential for effective drug development.•Target …

Polyamidoamine (PAMAM) dendrimers, a class of polymeric nanoparticles (NPs) with highly
controllable sizes and surface chemistry, are promising candidates for many biomedical …

Posttranslational modifications (PTMs) are an integral component to how cells respond to
perturbation. While experimental advances have enabled improved PTM identification …

Background CD28 and CTLA-4 are homologous T-cell receptors that bind with B7–1 and
produce two opposing immunological signals required for T-cell activation and inactivation …