Molecular Docking Study for Binding Affinity of 2H-thiopyrano[2,3-b]quinoline Derivatives against CB1a
Shivangi Sharma, Shivendra Singh
Abstract
Quinoline-based molecules are major constituents in natural products, active pharmacophores, and have excellent biological activities. Using 2H-thiopyrano[2,3-b]quinoline derivatives and CB1a protein (PDB ID: 2IGR), the molecular docking study has been revealed in this article. The study of in silico molecular docking analysis of such derivatives to determine the binding affinity, residual interaction, and hydrogen bonding of several 2H-thiopyrano[2,3-b]quinolines against CB1a is reported here. The current work demonstrated that 2H-thiopyrano[2,3-b]quinoline derivatives could be effective antitumor agents to produce potent anticancer medicines in the near future.
Topics & Concepts
QuinolinePharmacophoreProtein Data Bank (RCSB PDB)Docking (animal)ChemistryIn silicoHydrogen bondStereochemistryMoleculeSmall moleculeCombinatorial chemistryDOCKBinding pocketBinding siteBiochemistryMedicineOrganic chemistryGeneNursingCancer therapeutics and mechanismsHIV/AIDS drug development and treatmentCancer Mechanisms and Therapy