A BRIEF REVIEW ON IN SILICO COMPARISON OF PHARMACOKINETIC PROFILES AND ADMET CONSTRAINTS: EVALUATING PHYTOCHEMICALS VERSUS SYNTHETIC ANALOGUES AS SARS-COV-2 INHIBITORS

Gaikwad Sakshi Rajesh*, Lokhande Rahul Prakash, Gadge Shrutika Pralhad, Dere Aditya Sampat, Dongare Tanvi Sopan, Datkhil Parth Dnyaneshwar, Dhaygude Saurabh Hanumant

The quick identification of antiviral medications that target SARS-CoV-2 was made necessary by the COVID-19 pandemic. The success of possible drug candidates is largely dependent on their Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties. Predicting ADMET qualities early on is crucial to preventing late-stage attrition because these characteristics are frequently rate-limiting in the drug development process. This paper offers a thorough in silico comparison of several phytochemicals with well-known synthetic analogues, such as Remdesivir, Nelfinavir, and Favipiravir. Phytochemicals were assessed against five crucial therapeutic targets using virtual screening via molecular docking and simulations: 3 Clpro (Mpro), RdRp, and ACE2. Despite sporadic issues with bioavailability and Lipinski's Rule breaches, our comparative research shows that phytochemicals typically display superior safety profiles and reduced toxicity, whereas synthetic medicines commonly exhibit high potency. The results imply that these identified phytochemicals' fundamental structures can be used as models for lead optimization.