Introduction: In medicinal chemistry, privileged structures have been frequently exploited as a successful template for drug discovery. Common simple scaffolds like chalcone are present in a wide range of naturally occurring chemicals. Chalcone exhibits extensive biological activity and has drawn attention in this context due to its function in the GABA receptor.
View Article and Find Full Text PDFTuberculosis is one of the most ancient infectious diseases known to mankind predating upper Paleolithic era. In the current scenario, treatment of drug resistance tuberculosis is the major challenge as the treatment options are limited, less efficient and more toxic. In our study we have developed an atom based 3D QSAR model, statistically validated sound with R2 > 0.
View Article and Find Full Text PDFThymidylate synthase (TS) is a crucial target of cancer drug discovery and is mainly involved in the synthesis of the DNA precursor thymine. In the present study, to generate reliable models and identify a few promising molecules, we combined QSAR modelling with the pharmacophore hypothesis-generating technique. Input molecules were clustered on their similarity, and a cluster of 74 molecules with a pyrimidine moiety was chosen as the set for 3D-QSAR and pharmacophore modelling.
View Article and Find Full Text PDFMonocarboxylate transporters (MCTs) have gained significant attention in cancer research due to their critical role in tumour metabolism. MCTs are legends for transporting lactate molecules in cancer cells, an oncometabolite and waste product of glycolysis, acting as an indispensable factor of tumour proliferation. Targeting MCTs with inhibitors has emerged as a promising strategy to combat tumorigenesis.
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