Background The COVID-19 pandemic caused by SARS-CoV-2 has shown an exponential
trend of infected people across the planet. Crediting its virulent nature, it becomes …

To penetrate solid tumors, low molecular weight (Mw< 10 KDa) compounds have an edge
over antibodies: their higher penetration because of their small size. Because of the dense …

Breast cancer is the most frequent female cancer and second cause of cancer-related
deaths among women around the world. Two thirds of breast cancer patients have hormone …

Although molecular dynamics (MD) simulations have been used extensively to study the
structural dynamics of proteins, the role of MD simulation in studies of nucleic acid based …

Apiose is a natural pentose containing an unusual branched-chain structure. Apiosides are
bioactive natural products widely present in the plant kingdom. However, little is known on …

Ras mutations (eg, occur in K-Ras, N-Ras, and H-Ras) are one of the most desirable and
promising drug targets in chemotherapy treatments for cancer. However, there are still no …

Until now it has been impractical to observe protein folding in silico for proteins larger than
50 residues. Limitations of both force field accuracy and computational efficiency make the …

The integrin CD11b/CD18 (also known as Mac-1), which is a heterodimer of the αM (CD11b)
and β2 (CD18) subunits, is critical for leukocyte adhesion and migration and for immune …

The multifactorial origin and neurochemistry of Alzheimer's disease (AD) call for the
development of multitarget treatment strategies. We report a first-in-class triple acting …

Conducting long-timescale simulations of small molecules using Molecular Dynamics (MD)
is crucial in drug design. However, traditional methods to accelerate the process, including …