Microwave-assisted synthesis, biological evaluation and molecular docking studies of new coumarin-based 1,2,3-triazoles
Ravinder Dharavath, Nalaparaju Nagaraju, M. Ram Reddy, D. Ashok, M. Sarasija, M. Vijjulatha, Tamalapakula Vani, K. Jyothi, G. Prashanthi
Abstract
antimicrobial, antioxidant and anti-inflammatory activities; among all compounds, 8a, 8j, 8k and 8l exhibited better results with respect to standard drugs. Furthermore, molecular docking studies have been carried out with PDB IDs 2VCX (anti-inflammatory), 3VXI (antioxidant), 4GEE (antimicrobial) and 2XFH (antifungal) using the Glide module of the Schrödinger suite. The final compounds 8d, 8e, 8h, and 8k showed the highest hydrogen bond interactions with His-88 and Val-191 proteins and with water in all the proteins.
Topics & Concepts
CoumarinCombinatorial chemistryDocking (animal)ChemistryComputer scienceOrganic chemistryMedicineNursingClick Chemistry and ApplicationsSynthesis and biological activitySynthesis and Characterization of Heterocyclic Compounds