Computer-aided drug design (CADD) is one of the pivotal approaches to contemporary pre-
clinical drug discovery, and various computational techniques and software programs are …

Protein misfolding and aggregation is observed in many amyloidogenic diseases affecting
either the central nervous system or a variety of peripheral tissues. Structural and dynamic …

AutoDock Vina is arguably one of the fastest and most widely used open-source programs
for molecular docking. However, compared to other programs in the AutoDock Suite, it lacks …

Molecular docking computationally predicts the conformation of a small molecule when
binding to a receptor. Scoring functions are a vital piece of any molecular docking pipeline …

AutoDock4 is a widely used program for docking small molecules to macromolecular targets.
It describes ligand–receptor interactions using a physics-inspired scoring function that has …

The novel coronavirus (SARS-CoV-2) has infected several million people and caused
thousands of deaths worldwide since December 2019. As the disease is spreading rapidly …

The COVID-19 pandemic has killed millions of people worldwide since its outbreak in
December 2019. The pandemic is caused by the SARS-CoV-2 virus whose main protease …

Essential oils are promising as environmentally friendly and safe sources of pesticides for
human use. Furthermore, they are also of interest as aromatherapeutic agents in the …

Background Oral leukoplakia (OLK), an uncharacterized pathological condition that occurs
as a white patch in the oral mucosa, is the most common precancerous condition. Scutellaria …

The need for novel antiviral drug particularly for hepatitis B (HBV) and C (HCV) virus cannot
be over emphasized hence, this work focuses on the stability and intermolecular interaction …