Synthesis, <i>in vitro</i> biological evaluation and <i>in silico</i> studies of novel pyrrolidine derived thiosemicarbazones as dihydrofolate reductase inhibitors
Hina Aftab, Naeem Ullah, Ajmal Khan, Mariya al-Rashida, Talha Islam, Abdulrahman Alshammari, Norah A. Albekairi, Parham Taslımı, Ahmed Al-Harrasi, Zahid Shafiq, Saeed Alghamdi
Abstract
data were correlated to identify compounds with promising inhibitory activity and favorable binding modes. This comprehensive study provides insights into the structure-activity relationships of 4-pyrrolidine-based thiosemicarbazones as DHFR inhibitors, offering potential candidates for further optimization towards the development of novel therapeutic agents.
Topics & Concepts
Dihydrofolate reductaseIn silicoIn vitroPyrrolidineChemistryEnzymeBiochemistryReductaseStereochemistryComputational biologyBiologyGeneSynthesis and biological activityBiochemical and Molecular ResearchClick Chemistry and Applications