Exploring the potential of novel phenolic compounds as potential therapeutic candidates against SARS-CoV-2, using quantum chemistry, molecular docking and dynamic studies
Maimoona Zia, Shabbir Muhammad, Shafiq‐ur‐Rehman, Shamsa Bibi, Sumra Wajid Abbasi, Abdullah G. Al‐Sehemi, Aijaz Rasool Chaudhary, Fu‐Quan Bai
Topics & Concepts
ChemistryMolecular dynamicsComputational chemistryDocking (animal)HOMO/LUMOMolecular modelHydrogen bondIntermolecular forceLipinski's rule of fiveHydrophobic effectMolecular orbitalStereochemistryMoleculeOrganic chemistryBiochemistryIn silicoMedicineGeneNursingComputational Drug Discovery MethodsSynthesis and biological activityFree Radicals and Antioxidants