cRGD functionalised nanocarriers for targeted delivery of bioactives.

The integrins αvß3 play a very imperative role in angiogenesis and are overexpressed in endothelial cells of the tumour. Recent years have witnessed huge exploration in the field of αvß3 integrin-mediated bioactive targeting for treatment of cancer. In these studies, the cRGD peptide has been employed extensively owing to their binding capacity to the αvß3 integrin. Principally, RGD-based approaches comprise of antagonist molecules of the RGD sequence, drug-RGD conjugates, and most importantly tethering of the nanocarrier surface with the RGD peptide as targeting ligand. Targeting tumour vasculature or cells via cRGD conjugated nanocarriers have emerged as a promising technique for delivering chemotherapeutic drugs and imaging agents for cancer theranostics. In this review, primary emphasis has been given on the application of cRGD-anchored nanocarriers for targeted delivery of drugs, imaging agents, etc. for tumour therapy.

Molecular docking and QSAR analyses for understanding the antimalarial activity of some 7-substituted-4-aminoquinoline derivatives.

The quinoline moiety is one of the widely studied scaffolds for generating derivatives with various pharmacophoric groups due to its potential antimalarial activities. In the present study, a series of 7-substituted-4-aminoquinoline derivatives were selected to understand their antimalarial properties computationally by molecular modeling techniques including 2D QSAR, comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA) and molecular docking. The 2D-QSAR model built with four descriptors selected by genetic algorithm technique and CoMFA model showed satisfactory statistical results (Q(2)=0.540, R(2)ncv=0.881, F value=157.09). A reliable CoMSIA model out of the fourteen different combinations has a Q(2) value of 0.638. The molecular docking studies of the compounds for 1CET as the protein target revealed that ten compounds showed maximum interactions with the binding site of the protein. The present study highlights the unique binding signatures of the ligands within the active site groove of the target and it explains the subtle differences in their EC50 values and their mechanism of inhibition.