Analysis of therapeutic and phytopharmaceutical potential of selected plant species using FTIR spectroscopy and In Silico methods

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Research Articles | Published:

Print ISSN : 0970-4078.
Online ISSN : 2229-4473.
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Doi: 10.1007/s42535-024-00916-1
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Keywords: Secondary metabolites, Fourier Transform infrared spectroscopy, Phytocompounds, Principal component analysis


Plants are rich source of phytocompounds which have high potential for anti-microbial, anti-diabetic, anti-cancer, anti-inflammatory, and many more phytomedicines. Phytopharmaceuticals have several advantages over synthetic chemical drugs. The phytomedicines obtained by plants are chemical-free, easily available, and have no side effects on health. In this work, we have investigated the potential of Fourier transform infrared (FTIR) spectroscopy to collect and enumerate the uses of 5 selected medicinal plants of Asia for the treatment of various diseases. Three biological replicates of the leaves of all plants under study were collected, dried, and ground to powder form for FTIR analysis. Presence of many secondary metabolites/bioactive compounds responsible for enormous activities shown by the chosen plants was confirmed. FTIR spectroscopy with principal component analysis has clearly shown the presence of therapeutic compounds like Azadirachtolide in neem leaves, ursolic acid in Ocimum sanctum, and many more. These compounds have pharmaceutical potential for diabetes, cancer, inflammation, and many other diseases. The pharmaceutical value of identified bio-active phytochemical compounds that is, drug-likeness, physicochemical, and pharmacokinetic properties were investigated and confirmed by In Silico characterization. Many identified compounds showed promising bioavailability, as estimated by In Silico analysis of phytocompounds. The present study showed that Fourier transform infrared spectroscopic technique combined with principal component analysis can be considered as very simple and important method to distinguish and identify main phytocompounds that distinguish various herbs or plant species.

Secondary metabolites, Fourier Transform infrared spectroscopy, Phytocompounds, Principal component analysis

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Author Information

Dhillon Nidhi
Optics and Photonics Lab, School of Physical Sciences, Jawaharlal Nehru University, New Delhi, India

Gupta Renu
Jesus and Mary College, University of Delhi, New Delhi, India

Agarwal Shilpi
Optics and Photonics Lab, School of Physical Sciences, Jawaharlal Nehru University, New Delhi, India