On Computation and Analysis of Entropy Measures for Crystal Structures

In recent years, the study of topological indices associated to different molecular tubes and structures gained a lot of attention of the researchers—working in Chemistry and Mathematics. These descriptors play an important role in describing different properties associated to the objects of study. Moreover, Shannon’s entropy concept—a slightly different but more effective approach—provides structural information related to the molecular graphs. In this article, we have computed and analyzed different entropy measures associated to different crystallographic structures. In particular, we have worked on the Zagreb entropies, hyper and augmented Zagreb entropies, and forgotten and Balaban entropies for the crystallographic structures of the cuprite Cu 2 O and titanium difluoride TiF 2 .

Exploration on the Drug Solubility Enhancement in Aqueous Medium with the Help of Endo-Functionalized Molecular Tubes: A Computational Approach

One major problem in the pharmaceutical industry is the aqueous solubility of newly developed orally administered drug candidates. More than 50 % of the newly developed drug molecules suffer from...

A Computational Approach on the Stereoselective Binding of Peptides from Aqueous Medium with Endo-Functionalized Molecular Tubes

The need to obtain enantiomerically pure isomers of amino acids and peptides is often realized in the field of biology and in the pharmaceutical industries. Research is underway to devise...

Molecular recognition of organophosphorus compounds in water and inhibition of their toxicity to acetylcholinesterase

endo-Functionalized molecular tubes are able to recognize toxic organophosphorus compounds in water. They can be used as a fluorescent sensor and as an inhibitor to reduce the toxicity of paraoxon to acetylcholinesterase.