A pharmaceutical drug compound is usually a small organic molecule, also termed as ligand, that binds to the target protein and alters the natural activity of the protein, thus, leading to a therapeutic effect. Computational docking or computer-aided docking is an extremely useful tool to gain an understanding of protein-ligand interactions which is important for the drug discovery. Computation...

Despite the development of temozolomide (TMZ), a novel type of glioma therapeutic drug, malignant glioma remains to cause severe damage to human health. The present study aimed to utilize the molecular biological differences between tumor and normal cells to design TMZ derivatives with improved selectivity and targeting using computer-aided drug design (CADD). Taking alkylglycerone phosphate sy...

recently, as the result of the development in modern imaging, computerized three dimensional data processing and advanced engineering techniques, an prosthesis that match the skeletal anatomy can be accurately designed from computer aided design (cad) technique and the physical model of prosthesis or skull replica can be produced through rapid prototyping (rp), rapid tooling (rt), and computer ...

operator's role in industrial control centers takes place in time, which is one of the most important determinants of whether an expected action is going to be successful or not. in certain situations, due to the complex nature of the work, the existing interfaces and already prepared procedures do not meet the dynamic requirements of operator's cognitive demands, making the control tasks unnec...

DNA topoisomerases are enzymes responsible for the relaxation of DNA torsional strain, as well as for the untangling of DNA duplexes after replication, and are important cancer drug targets. One class of topoisomerase inhibitors, "poisons", binds to the transient enzyme-DNA complex which occurs during the mechanism of action, and inhibits the religation of DNA. This ultimately leads to the accu...