INVESTIGATION OF ANTI-SARS COV-2 ACTIVITY OF SOME TETRAHYDRO CURCUMIN DERIVATIVES: AN IN SILICO STUDY

Objective: In the current study, an in silico approach has been utilized to investigate anti-SARS CoV 2 activity of some derivatives Tetrahydro curcumin (THC), a metabolite. Methods: BioVia Draw 2017 was used design 168 THC derivatives. All were docked using Maestro Schrodinger programme. Depending on docking score, ADME, drug-likeness, and toxicity prediction few conducted. Results: designed. 14 exhibited better binding score than Remdesivir. derivatives' pharmacokinetic characteristics discovered be within acceptable range. Lipinski's rule five violated by all derivatives, including reference drug, yet they stayed recommended The greatest among displayed Structure 21. A study molecular dynamic (MD) stimulation showed that protein-ligand complex relatively stable. Toxicity non-hepatotoxic, non-cytotoxic, immunotoxic (except S21), non-mutagenic S31) half developed structures carcinogenic, while other half, standard non-carcinogenic. Conclusion: Among drug. For pharmacokinetic, found satisfactory. It thermodynamically compounds present exciting prospects for further vitro vivo investigation.