Conventional de novo drug design is time consuming, laborious, and resource intensive. In
recent years, emerging in silico approaches have been proven to be critical to accelerate the …

Introduction Molecular docking has been consolidated as one of the most important methods
in the molecular modeling field. It has been recognized as a prominent tool in the study of …

This article addresses calculations of the standard free energy of binding from molecular
simulations in which a bound ligand is extracted from its binding site by steered molecular …

The inclusion of hydrocortisone, progesterone, and testosterone into the cavity of β-
cyclodextrin (β-CD) following two possible orientations was investigated using molecular …

Control of the self-assembly and disassembly at the molecular level has become a subject of
increasing activity. The supramolecular assembly between a photoswitchable azobenzene …

Pinostrobin (PNS) belongs to the flavanone subclass of flavonoids which shows several
biological activities such as anti-inflammatory, anti-cancerogenic, anti-viral and anti …

Platelets are the critical target for preventing and treating pathological thrombus formation.
However, despite current antiplatelet therapy, cardiovascular mortality remains high, and …

This paper reports the preparation of diclofenac-selective membrane electrodes
incorporating β-cyclodextrins:(2-hydroxypropyl)-β-cyclodextrin, heptakis (2, 3, 6-tri-O-methyl) …

Inclusion complexes play a definite role in a variety of applications, ranging from drug
solubilization to smart materials. This work presents a series of studies based on molecular …

The paper presents the results and interpretation of theoretical calculations for the
progesterone–β-cyclodextrin (P@ β-CD; G4MP2) and progesterone–β-cyclodextrin–β …