Synthesis molecular docking and DFT studies on novel indazole derivatives
Bandaru Gopi, V. Vijayakumar
Abstract
C NMR, and mass spectrometry, all of the produced compounds were analysed. A DFT computational study was also conducted using GAUSSIAN 09-Gaussian View 6.1, which revealed that 8a, 8c, and 8s had the most substantial HOMO-LUMO energy gap. The effectiveness of indazole moieties with renal cancer-related protein (PDB: 6FEW) was assessed by docking the derivatives using Autodock 4. The analysis showed that derivatives 8v, 8w, and 8y had the highest binding energies.
Topics & Concepts
IndazoleChemistryDocking (animal)Combinatorial chemistryComputational chemistryStereochemistryMedicineNursingSynthesis and biological activitySynthesis and Biological EvaluationBioactive Compounds and Antitumor Agents