Virtual screening emerged as an important tool in our quest to access successful CNS
medicaments for treating Alzheimer's disease. The computational techniques applied in this …

A set of 5-(substituted benzylidene) thiazolidine-2, 4-dione derivatives was explored to study
the main structural requirement for the design of protein tyrosine phosphatase 1B (PTP1B) …

The inhibitory activity of three prepared azo compounds derived from Schiff bases, namely,
bis [5-(phenylazo)-2-hydroxybenzaldehyde]-4, 4′-diaminophenylmethane (C1), bis [5-(4 …

This paper contains a theoretical study of ten Anti-inflammatory steroids (AIS) on the
understanding of the relationship between the structure and activity of the drug, the …

The primary aim of the current investigation is to contribute significantly to SARS-CoV-2
research by identifying potential lead compounds for clinical applications, with a specific …

Flavonoids have been the subject of several studies for many years, particularly due to their
high antioxidant activity. However, understanding the structure–activity relationships (SAR) …

Plasmodium falciparum dihydrofolate reductase (PfDHFR) is a promising therapeutic target
for antimalarial interventions. Diaminodihydrotriazine derivatives have demonstrated their …

Abstract Flucytosine (5-fluorocytosine), a fluorine derivative of pyrimidine, has been studied
both experimentally and quantum chemically. To obtain the optimized structure, vibrational …

Computational analyses are useful for predicting the interactions of compounds with other
polymeric and biological materials. The optimized geometry, potential energy distribution …

In the present study, we explored a series of molecules with anticancer activity, so that
qualitative and quantitative studies of the structure-activity relationship (SAR/QSAR) were …