• Dr. Sanjay Chavan

ABSTRACT: Plant-source bioactive compounds are crucial potential drugs against therapeutic dieses. The present study investigated four bioactive compounds isolated from Wrightia tinctoria R.Br. leaves, named compound -1, compound -2, compound-3, and compound-4. These compounds are identified by TLC and separated by HPLC, while compounds are characterised by UV, FT-IR, 1HNMR, 13CNMR, and mass spectroscopy. All four compounds exhibit potent antibacterial and antioxidant activity. MEP, EHOMO, ELUMO, and global properties of all isolated compounds are computed by DFT methods. The molecular docking study showed that most of the isolated compounds, especially compounds 3 and 4, interact strongly with 4PYP, with the highest binding energies maintaining the high cytotoxic activity of these compounds against HepG-2 cells in the experimental part. Bioactivity Score, Drug-Likeness, and ADMET studies supported the potential biological activities of most isolated compounds, especially compounds 3 and 4, and also created attention for developing them to act as good candidates

Keywords: Bioactive, DFT, Molecular docking, 4PYP, HepG-2, ADMET.

"DFT study of four isolated compounds form leaves of Coccinia grandis (L.) which are explore to medicinal application", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.12, Issue 5, page no.g527-g539, May-2025, Available :http://www.jetir.org/papers/JETIR2505752.pdf

"DFT study of four isolated compounds form leaves of Coccinia grandis (L.) which are explore to medicinal application", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.12, Issue 5, page no. ppg527-g539, May-2025, Available at : http://www.jetir.org/papers/JETIR2505752.pdf