Computer-aided drug discovery techniques reduce the time and the costs needed to
develop novel drugs. Their relevance becomes more and more evident with the needs due …

This review article focuses on the research progress made in the structural modifications of
camptothecin (CPT), a potent cytotoxic natural alkaloid. CPT possesses a unique 5-fused …

Abstract Topoisomerase IB (Top1), a subcategory of DNA topoisomerase enzymes is
expressed much higher in several tumor cells. Therefore, modulating the activity of Top1 in …

Highlights•Inactivity data is helpful.•Structure-Inactivity Relationships (SIRs) are valuable in
drug discovery.•Machine and deep learning benefit from SIRs.•The inactivity data gap in the …

Natural products are continually explored in the development of new bioactive compounds
with industrial applications, attracting the attention of scientific research efforts due to their …

Since decades, bosentan has been in use for the treatment of pulmonary arterial
hypertension (PAH). However, chronic exposure to bosentan leads to the development of …

Despite great progress, the current cancer treatments often have obvious toxicity and side
effects. and a poor prognosis (some patients). One of the reasons for the poor prognosis is …

The drug discovery and development (DDD) process in pursuit of novel drug candidates is a
challenging procedure requiring lots of time and resources. Therefore, computer-aided drug …

Plasmepsin II is a key enzyme in the life cycle of the Plasmodium falciparum parasite
responsible for malaria, a disease that is causing deaths on a worldwide scale. Recently …

Licorice flavonoids (LCFs) have been widely used in food care and medical treatment due to
their significant antioxidant activities. However, the molecular mechanism of their antioxidant …