Structure-based computational methods have been widely used in exploring protein-ligand interactions, including predicting the binding ligands of a given protein based on their structural complementarity. Compared to other protein and ligand representations, the advantages of a surface representation include reduced sensitivity to subtle changes in the pocket and ligand conformation and fast se...

Flibanserin is a novel antagonist small molecule to treat the hypoactive sexual desire disorder (HSDD) in the premenopausal women. The present article is related to the structural and electronic properties study and docking analysis of the title compound with 5-hydroxytryptamine 2A (5-HT2A) serotonin receptor. To access these aims, the molecular structure of the said compound was optimized usin...

A number of redox-active coordination polymers (CPs) or metal- organic frameworks (MOFs) have been successfully synthesized using transition metals and bridging ligands. This article aims to deal with gathering the aforementioned disperse issues regarding the electroactive CPs. It also goes towards illustrating the effects of various factors on the electrochemical behavior of CPs including...