Screening of D. viscosa Phytochemicals

After retrieving phytochemicals data of D. viscosa from the GCMS results, 480 compounds were screened by various software based on certain criteria as mentioned in Table 1.
The SwissADME online web-based tool on different parameters including molecular weight, BBB permeability, Lipinski rule, GI absorption, and TPSA. Pred-hERG 4.2 (http://predherg.labmol.com.br/), a free web computational tool was used for predicting cardiac toxicity since lethal cardiac arrhythmia is caused by the blockage of the hERG (K+) channels and therefore, plays a key role in drug development. OCHEM (https://ochem.eu/home/show.do), an online chemical database with a modeling environment was used for analyzing CYP450 inhibition. CYP450 enzymes are membrane-bound hemoprotein that plays a significant role in the metabolism of drugs and xenobiotics and maintains hemostasis. Moreover, drug-drug interactions are triggered by the induction or inhibition of these enzymes. After applying all these parameters, the final shortlisted compounds had the best biocompatibility and drug-likeliness.