Used appropriately and judiciously, thermodynamic parameters can offer insight into the energetics of protein-ligand interactions that is not readily attainable by other means. The utility or application of thermodynamic analysis has traditionally been considered more the domain of (bio)chemistry than biology. However, the modern recognition of an interface in the case of protein-ligand interac...

aromatase inhibitors (ais) as effective candidates have been used in the treatment of hormone-dependent breast cancer. in this study, we have proposed 300 structures as potential ais and filtered them by lipinski’s rule of five using druglito software. subsequently, they were subjected to docking simulation studies to select the top 20 compounds based on their gibbs free energy changes and also...

Background: In December of 2019, mysterious pneumonia was reported. A novel coronavirus (nCoV) identified as the causative agent for this pneumonia; it is now known 2. This pandemic has caused widespread alarm around world. Now, countries world are preparing third and fourth waves COVID-19. Objective: research aims to conduct Silico computational studies phytoconstituents in leaf extracts Siddh...

Interactions between proteins and other molecules play essential roles in all biological processes. Although it is widely held that a protein's ligand specificity is determined primarily by its three-dimensional structure, the general principles by which structure determines ligand binding remain poorly understood. Here we use statistical analyses of a large number of protein-ligand complexes w...

Interactions of proteins with low-molecular-weight ligands, such as metabolites, cofactors, and allosteric regulators, are important determinants of metabolism, gene regulation, and cellular homeostasis. Pharmaceuticals often target these interactions to interfere with regulatory pathways. We have developed a rapid, precise, and high-throughput method for quantitatively measuring protein-ligand...

Protein-ligand interactions have been commonly studied through static structures of the protein-ligand complex. Recently, however, there has been increasing interest in investigating the dynamics of protein-ligand interactions both for fundamental understanding of the underlying mechanisms and for drug development. NMR is a versatile and powerful tool, especially because it provides site-specif...

We herewith present a novel approach to predict protein-ligand binding modes from the single two-dimensional structure of the ligand. Known protein-ligand X-ray structures were converted into binary bit strings encoding protein-ligand interactions. An artificial neural network was then set up to first learn and then predict protein-ligand interaction fingerprints from simple ligand descriptors....

PERSPECTIVES AND SUMMARY .............................................................. 615 HISTORY ............................................................................................... 616 INDIVIDUAL G PROTEINS: FUNCTIONS AND MOLECULAR ENTITIES .......... 617 Criteria .for Involvement of a G Protein ..................................................... 618 Functions Regulated by G Pr...