Article · Volume 17, Issue 74 · pp. 263–267
In silico Studies on the Therapeutic Potential of Novel Marker Compounds Isolated from Chemically Modified Bioactive Fraction from Curcuma longa (Non-carbonyl Curcuma longa)
Arshi Naqvi2,3, Reem A. K. Al‑Harbi2, Samah Ali2,4, Richa Malasoni3, Swati Gupta3, Anil Kumar Dwivedi3
- 1Department of Chemistry, College of Science, Taibah University, Al‑Madina Al‑Munawwara, Saudi Arabia.
- 2Pharmaceutics Division, CSIR‑Central Drug Research Institute, Lucknow, Uttar Pradesh, India.
- 3Vitamins, The National Organization for Drug Control and Research, Al‑Agouzah, Giza, Egypt.
Abstract
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.
Keywords: Absorption; distribution; metabolism; excretion; and toxicity; Curcuma longa; drug likeness; in silico studies; isolation; non-carbonyl C. longa
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