The drug discovery process is a rocky path that is full of challenges, with the result that very
few candidates progress from hit compound to a commercially available product, often due …

Abstract Knowledge of the underpinnings of cancer initiation, progression and metastasis
has increased exponentially in recent years. Advanced “omics” coupled with machine …

The main protease of SARS-CoV-2 is one of the important targets to design and develop
antiviral drugs. In this study, we have selected 40 antiviral phytochemicals to find out the …

Computer-aided drug screening by molecular docking, molecular dynamics (MD) and
structural–activity relationship (SAR) can offer an efficient approach to identify promising …

Glioblastoma is the most common and destructive brain tumor with increasing complexity.
Flavonoids are versatile natural compounds with the approved anticancer activity, which …

Over the past ten years, the number of three-dimensional protein structures identified by
advanced science and technology increases, and the gene information becomes more …

COVID-19, an acute viral pneumonia, has emerged as a devastating pandemic. Drug
repurposing allows researchers to find different indications of FDA-approved or …

Caged xanthones are bioactive compounds mainly derived from the Garcinia genus. In this
study, a structure-activity relationship (SAR) of caged xanthones and their derivatives for …

DNA-encoded library (DEL) screening and quantitative structure–activity relationship
(QSAR) modeling are two techniques used in drug discovery to find novel small molecules …

Flavones are known as an inhibitor of tankyrase, a potential drug target of cancer. We here
expedited the use of different computational approaches and presented a fast, easy, cost …