In the current drug development process, molecular dynamics (MD) simulations have proven
to be very useful. This chapter provides an overview of the current applications of MD …

Monkeypox is a zoonotic contagious disease that has recently re-emerged in different
countries worldwide. Due to the lack of an effective treatment that eliminates the virus, there …

Kinases have been the focus of drug discovery programs for three decades leading to over
70 therapeutic kinase inhibitors and biophysical affinity measurements for over 130,000 …

Modern semiempirical electronic structure methods have considerable promise in drug
discovery as universal “force fields” that can reliably model biological and drug-like …

Molecular dynamics (MD) simulations of biophysical systems require accurate modeling of
their native environment, ie, aqueous ionic solution, as it critically impacts the structure and …

Computational algorithms and tools have retrenched the drug discovery and development
timeline. The applicability of computational approaches has gained immense relevance …

The dysregulation of retinoid metabolism has been linked to prevalent ocular diseases
including age-related macular degeneration and Stargardt disease. Modulating retinoid …

Anethum graveolens is an aromatic plant traditionally used as an antispasmodic and
carminative. The objective of this study is to analyze the chemical composition of the …

Foot-and-mouth disease (FMD) is a highly infectious animal disease caused by foot-and-
mouth disease virus (FMDV) and primarily infects cloven-hoofed animals such as cattle …

Designing drug delivery systems for therapeutic compounds whose receptors are located in
the cytosol of cells is challenging as a bilayer cell membrane is negatively charged. The …