In Silico Studies On The Therapeutic Potential Of Novel Marker Compounds Isolated From Chemically Modified Bioactive Fraction From Curcuma Longa (Non-Carbonyl Curcuma Longa)

Background: Curcuma longa, a perennial herb, is a member of the Zingiberaceae (ginger) family is described to possess a broad spectrum of biological activities. Herbal medicament (HM) or curcuma oil is a bioactive standardized hexane-soluble fraction of C. longa and is established for its neuroprotective effect. HM was modified chemically to unfasten compounds containing carbonyl group in it resulting in a bioactive non-carbonyl C. longa (NCCL). Objectives: In the present study, novel marker compounds (A and B) have been successfully isolated from NCCL and their various in silico traits and interactions were studied. Materials and Methods: Marker compounds A and B were characterized utilizing various spectroscopic data (one-dimensional [1D]/2D Nuclear Magnetic Resonance (NMR), mass spectrometry, and infrared). Isolated compounds were subjected to in silico computational tools for predicting their drug-likeness, pharmacokinetic, pharmacodynamic properties. Results: Both compounds A and B flaunted drug-like properties by following the standard descriptors along with good in silico absorption. Conclusion: Novel marker compounds A and B were successfully isolated from NCCL and fully characterized utilizing spectroscopic techniques. Both the compounds displayed good drug-like properties.