Synthesis, structure–activity relationship and molecular docking of cyclohexenone based analogous as potent non-nucleoside reverse-transcriptase inhibitors

Exploring flexibility, intermolecular interactions and ADMET profiles of anti-influenza agent isorhapontigenin: A quantum chemical and molecular docking study

“…The Autogrid.exe has been used to perform grid parameter. The Lamarkian algorithm was used to perform the conformer searching, whereas the scoring was performed by Autodock.exe routine [ 67 , 68 ]. For exploring the appropriate conformers and scoring the ligand binding, the Generic algorithm and LamarkianGA were employed, respectively.…”

Synthesis, characterization, DFT analysis and docking studies of a novel Schiff base using 5-bromo salicylaldehyde and β-alanine

“…Molecular docking has proven to be an effective approach for discovering new drugs that target proteins. Protein-ligand docking refers to search for the most error-free and stable ligand conformation or pose with a protein on a specific binding site [ 50 , 51 ]. For molecular docking, the target protein PDB file 3GEYis obtained from RCSB-Protein data bank and SBL ligand was saved in PDB format from Gaussian 16W.…”

Computational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitors

“…Computational QSAR studies are often used to filter virtually large compounds libraries, to eliminate the molecules with predicted toxic or poor pharmacokinetic properties early on and to narrow the libraries to drug-like or lead-like compounds ( Dudek et al 2006) . Some QSAR studies applied to RT have been reported ( Gaudio & Montanari 2002 , Gayen et al 2004 , Guimarães et al 2014 , Dong & Ren 2015 , Nazar et al 2015) .…”