Human norovirus (HuNoV) is a major foodborne pathogen that causes acute viral
gastroenteritis, and bivalve shellfish are one of the main carriers of HuNoV transmission. A …

Alzheimer's disease (AD) is known as one of the most devastating neurodegenerative
disease diagnosed for the old-aged people and cholinesterase inhibitors (ChEI) can be …

Herein, we introduce a new strategy to estimate binding free energies using end-state
molecular dynamics simulation trajectories. The method is adopted from linear interaction …

Diabetes mellitus is known as one of the most life-threatening diseases and has attracted
the attention of medicinal chemists. The design and synthesis of novel potential candidates …

In this current work, 7-azaindole based 1, 3, 4-oxadiazoles have been successfully prepared
by treatment of 3-(hydrazonomethyl)-7-azaindole with the different acyl chlorides or acetic …

Androgen receptors (AR) are the primary drug target in prostate cancer (PCa). There are
several drugs developed against its activity for prostate cancer treatment, but cancer cells …

Here, we report the accuracy improvements of molecular mechanics Poisson–Boltzmann
surface area (MMPBSA) calculations by adoption of ANI-ML potentials in replacement of MM …

The COVID-19 pandemic has caused havoc around the globe since 2019 and is considered
the largest global epidemic of the twentieth century. Although the first antiviral drug …

Human norovirus was discovered more than five decades ago and is a widespread cause of
outbreaks of acute gastroenteritis. There are no approved vaccines or antivirals currently …

Here, we introduce the use of ANI-ML potentials as a rescoring function in the host–guest
interaction in molecular docking. Our results show that the “docking power” of ANI potentials …