id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-256307-2b1vlda8	Bhardwaj, Vijay Kumar	Evaluation of acridinedione analogs as potential SARS-CoV-2 main protease inhibitors and their comparison with repurposed anti-viral drugs	2020-11-12		.txt	text/plain	4556	292	52	RESULTS: The molecules DSPD-2 and DSPD-6 showed more favorable MM-PBSA interaction energies and were seated deep inside the binding pocket of Mpro than the topmost antiviral drug (Saquinavir). The selected DSPD molecules (DSPD-1 to 6) were compared on different computational parameters (Docking energy, RMSD, protein-ligand interactions, MM-PBSA binding energy, Contribution energy, and SASA) to repurposed FDA approved antiviral drugs. The inbuilt published tools (ADMET and Toxicity Prediction by Komputer Assisted Technology (TOPKAT) module) and models such as the CYP2D6 Prediction, Hepatotoxic Prediction, PPB Prediction, Solubility Level, Absorption Level, 2D Polar Surface Area, AlogP98, Rat Female NTP Prediction, Rat Male NTP Prediction, Carcinogenic Potency TD50 Rat, Rat Oral LD50, Ames Prediction, DTP Prediction, Skin Irritant, and Skin Sensitization in the discovery J o u r n a l P r e -p r o o f studio package were used to calculate and analyze the pharmacokinetic profiles of DSPD molecules along with the selected FDA approved drugs [31, 32] .	./cache/cord-256307-2b1vlda8.txt	./txt/cord-256307-2b1vlda8.txt