Aswini M and Dr. S Kavitha Bagya

Breast cancer is the 2nd leading cause of mortality and frequently diagnosed malignancy. BCL2 is unregulated by the hormone oestrogens through a direct consequence of transcriptional induction. Components of medicinal plants can be searched for potent therapeutic protein targets, active sites, and significant hits that will be further studied in lead optimisation and drug development to offer computational support for creating pharmaceuticals. In-silico study tools help to predict the active drug candidate and forecast oral bioavailability to construct suitable invigorating approaches to superintend human cancer effects. Despite some promising results in examining inhibitory mechanisms, and safety efficacy treatment, both In-silico and invitro approaches to search for suitable drugs from the FDA-approved drug library. In this study of Phyto lipids 17-phenyl-omega-trinor-PGE2, (2E, 4E, 8E, 10E)-dodecatetraenedioic acid, Pentanamide 3-oxo-N-[(3S)-tetrahydro-2-oxo-3-furanyl]-, Pyrulic acid found in Alpinia galanga has higher binding affinity against cancer supported targeted therapeutic protein. Phyto lipids are screened using In silico research, which uses Swiss ADMET, molecular docking, molecular simulations, and drug-likeness to anticipate and suggest possible hits against cancer gene targets.

Article Highlights
•    Lipid ligands can be thought of as molecular targets of proteins or enzymes.
•    17-phenyl-omega-trinor-PGE2, (2E,4E,8E,10E)- dodecatetraenedioic acid, Pentanamide 3-oxo-N-[(3S)-tetrahydro-2-oxo-3-furanyl]-, Pyrulic acid - formulation of therapeutic approaches in the field of medicine traditionally.
•    The molecular weight of all four selected ligands is within an acceptable range (MWT < 500), which indicates that they can be easily absorbed, diffused, and transported according to the Lipisskis rule.
 

DOI: 10.22271/phyto.2024.v13.i4c.15013

Pages: 223-233  |  158 Views  68 Downloads