Severe acute respiratory syndrome coronavirus (SARS-CoV-2) disease is a global rapidly spreading virus showing very high rates of complications and mortality . Till now, there is no effective specific treatment for the disease . Aloe is a rich source of isolated phytoconstituents that have an enormous range of biological activities . Since there are no available experimental techniques to examine these compounds for antiviral activity against SARS-CoV-2, we employed an in silico approach involving molecular docking, dynamics simulation, and binding free energy calculation using SARS-CoV-2 essential proteins as main protease and spike protein to identify lead compounds from Aloe that may help in novel drug discovery . Results retrieved from docking and molecular dynamics simulation suggested a number of promising inhibitors from Aloe . Root mean square deviation (RMSD) and root mean square fluctuation (RMSF) calculations indicated that compounds 132 , 134, and 159 were the best scoring compounds against main protease, while compounds 115 , 120, and 131 were the best scoring ones against spike glycoprotein . Compounds 120 and 131 were able to achieve significant stability and binding free energies during molecular dynamics simulation . In addition, the highest scoring compounds were investigated for their pharmacokinetic properties and drug-likeness . The Aloe compounds are promising active phytoconstituents for drug development for SARS-CoV-2.