A group of 1,3-biarylhydrazide derivatives possessing a COX-2 azido pharmacophore at the Para- position of the C-1 phenyl ring in conjunction with a N-3 phenyl or substituted-phenyl ring (4-F,4-Cl,4-OMe) were designed and synthesized based on nucleophilic substitution reaction. A molecular modelling study of these compounds showed that the designed molecules were well bound with the active site...

Small model systems Our group has a long trajectory in the study of small model systems of biological relevance, such as nucleobase complexes, drugs, isolated complexes of amino acids, and stacked or hydrogen-bonded complexes. The study of these simple systems can shed light on the behaviour of much more complex biological molecules. Almost a decade ago, we recognised that these studies were si...

Molecular transport across channels and pores is critically important for multiple natural and industrial processes. Recent advances in single-molecule techniques have allowed researchers to probe translocation through nanopores with unprecedented spatial and temporal resolution. However, our understanding of the mechanisms of channel-facilitated molecular transport is still not complete. We pr...

Abstract Expressions for intermolecular forces and torques, derived from pair potentials between rigid nonspherical units, are presented. The aim is to give compact and clear expressions, which are easily generalised, and which minimise the risk of error in writing molecular dynamics simulation programs. It is anticipated that these expressions will be useful in the simulation of liquid crystal...

In this paper, we consider a molecular descriptor called the Wiener polarity index, which is defined as the number of unordered pairs of vertices at distance three in a graph. Molecular descriptors play a fundamental role in chemistry, materials engineering, and in drug design since they can be correlated with a large number of physico-chemical properties of molecules. As the main result, we de...

DNA methylation is a covalent chemical modification of DNA catalyzed by DNA methyltransferases (DNMTs) and plays a crucial role in epigenetic modifications. Inhibition of DNMT is a promising strategy for the treatment of various developmental and proliferative diseases, particularly cancers. Molecular docking and other computational approaches are increasingly being used to explore the ligand-b...