Protein–ligand scoring functions are widely used in structure-based drug design for fast
evaluation of protein–ligand interactions, and it is of strong interest to develop scoring …

Cathepsins (CTSs) are ubiquitously expressed proteases normally found in the
endolysosomal compartment where they mediate protein degradation and turnover …

Molecular docking is one of the most widely used computational tools in structure-based
drug design and is critically dependent on accuracy and robustness of the scoring function …

Graphene has attracted great concern in recent years as one of the potential 2D materials in
various applications. This work is devoted for assessing the feasibility of functionalizing 2D …

Cathepsin S (CatS) is a proteolytic enzyme and a member of the cysteine protease family of
proteolytic enzymes. Cathepsins S, K, and L are particularly similar in terms of their amino …

Cathepsin S (CatS) is a secreted cysteine protease that cleaves certain extracellular matrix
proteins, regulates antigen presentation in antigen-presenting cells (APC), and promotes M2 …

Contaminants in drinking water can cause several health issues. In this study, solution cast
technology was used to create polycaprolactone (PCL) or graphene nanocomposite …

Molecular modeling analyses at Density functional theory DFT level was used to study the
possible application of modified graphene (G) as gas sensor. A model molecules of …

Background Obesity, which results from a caloric intake and energy expenditure imbalance,
is highly prevalent worldwide. Cathepsin S (CTSS), which is a cysteine protease, is elevated …

In order to combat various infectious diseases, the utilization of host-directed therapies as an
alternative to chemotherapy has gained a lot of attention in the recent past, since it bypasses …