Drug discovery aims to identify potential therapeutic compounds capable of modulating the
activity of specific biological targets. Molecular docking can efficiently support this process …

Per-and polyfluoroalkyl substances (PFASs) have recently garnered considerable concerns
regarding their impacts on human and ecological health. Despite the important roles of …

Co‐delivering FDA‐approved drugs can be less harmful and boost biological activity by
targeting different protein mechanism at same time. Gemcitabine and 5‐Fluorouracil (GE5F) …

A herb, Panax ginseng CA Meyer has been used traditionally for the treatment of various
diseases. In this work, its chemical components have been explored by computational …

Sitagliptin is a medication used to manage type-2 diabetes. The present study investigates
the experimental and theoretical results of Sitagliptin (SG). Density functional theory (DFT) …

The cAMP-responsive element binding protein (CREB) binding protein (CBP), a
bromodomain-containing protein, engages with multiple transcription factors and enhances …

Aberrant aggregation of α-Synuclein is the pathological hallmark of a set of
neurodegenerative diseases termed synucleinopathies. Recent advances in cryo-electron …

Due to their various advantages, interest in the development of covalent drugs has been
renewed in the past few years. It is therefore important to accurately describe and predict …

Molecular dynamics simulations offer unique insights about solvent and solute transport
through the active layer of reverse-osmosis membranes at sub-nanometer to nanometer …

Amaryllidaceae alkaloids are a diverse group of alkaloids exclusively reported from the
Amaryllidaceae plant family. In planta, their biosynthesis is still not fully characterized; …