Identification of potential phytochemicals from <i>Citrus Limon</i> against main protease of SARS-CoV-2: molecular docking, molecular dynamic simulations and quantum computations
Jishan Khan, Shahenur Alam Sakib, Shafi Mahmud, Zidan Khan, Mohammad Nazmul Islam, Mahfuz Ahmed Sakib, Talha Bin Emran, Jesús Simal‐Gándara
Abstract
. Our in silico study revealed promising antiviral activity, which may be considered a potential key factor or a therapeutic target for COVID-19.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
Docking (animal)ChemistryMolecular dynamicsApigeninIn silicoStereochemistryProteasePharmacologyBiochemistryBiologyComputational chemistryFlavonoidEnzymeMedicineNursingAntioxidantGeneComputational Drug Discovery MethodsDiverse Scientific Research StudiesSynthesis and biological activity