We review the use of molecular dynamics (MD) simulation as a drug design tool in the
context of the role that the lipid membrane can play in drug action, ie, the interaction …

Hesperidin and naringin are predominant flavonoids in citrus fruits and exert various
biological activities. However, mechanism of these activities has not been completely …

Pneumonia is caused by microorganisms that settle in the lungs, which may reach the
pulmonary alveoli and cause respiratory failure. Antibiotic treatments are the most used …

The octanol-water partition coefficient of 1, 2-dipalmitoyl-sn-glycero-3-phosphatidylcholine
(DPPC) was investigated using atomistic molecular dynamics simulations via …

The lipophilicity of cholesterol was investigated by using coarse-grained molecular
dynamics and umbrella sampling. The previous coarse-grained cholesterol models in the …

The tuning of DPPC coarse grained models was successfully investigated using coarse
grained molecular dynamics simulation and umbrella sampling. The octanol-water partition …

Sakuranetin, a natural compound with activity in lipidic biointerfaces, was isolated from
Baccharis retusa and studied with two models of lipid membranes: Langmuir monolayers …

Quasi-two-dimensional (2D) nanolayers, such as graphene oxide or clay layers, adhere to
gas–liquid or liquid–liquid interfaces. Particularly, clays are of wide general interest in this …

A series of precursors for bioactive paraconic acids (PA) were synthesized and their
cytotoxicity assessed on human cells in vitro. Two amphiphilic nitro-containing precursors …

Acute pancreatitis in pregnancy can cause fetal lung injury. Naringin exhibits
antinflammation effect against pulmonary injuries. However, whether naringin can alleviate …